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See detailCombined Mossbauer Spectral and Density Functional Theory Determination of the Magnetic Easy-Axis in Two High-Spin Iron(II) 2-Pyrazinecarboxylate Complexes
Long, G. J.; Tanase, S.; Remacle, Françoise ULg et al

in Inorganic Chemistry (2009), 48(17), 8173-8179

A combination of density functional theory (DFT) calculations and Mossbauer spectroscopy has been used to determine that the magnetic easy-axis is coincident with its crystallographic c-axis in [Fe(pca)(2 ... [more ▼]

A combination of density functional theory (DFT) calculations and Mossbauer spectroscopy has been used to determine that the magnetic easy-axis is coincident with its crystallographic c-axis in [Fe(pca)(2)(py)(2)]center dot py, where pac is the 2-pyrazinecarboxylate ligand. This easy-axis bisects the approximately axial O-Fe-O coordination axes of molecules adjacent to each other along the b-axis. In {[Fe(pca)(2)(H2O)]center dot H2O}(n) the easy magnetic axis is not coincident with any of its crystallographic axes nor with the Fe-O(water) coordination axis, but is coincident with one of the Fe center dot center dot center dot Fe axes in the crystal structure. The DFT calculations, which use the B3LYP functional and the 6-311 + +G(d,p) basis set, yield s-electron probability densities and electric field gradient tensors for the iron(II) ion that are in excellent agreement with the observed iron-57 Mossbauer spectral isomer shifts and quadrupole interactions. The gas phase results are very similar for calculations based either on the X-ray structures of the two complexes or on their optimized structures; the optimized structures indicate that the iron to ligand bond distances increase in the absence of any solid-state lattice interactions. The results of a normal coordinate vibrational mode analysis of the two optimized structures are compared with the observed infrared spectra. [less ▲]

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See detailElectrochemically Driven Sequential Machines: An Implementation of Copper Rotaxanes
Periyasamy, Ganga ULg; Collin, Jacques ULg; Sauvage, Jacques ULg et al

in Chemistry : A European Journal (2009), 15(6), 1310-1313

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See detailControlled full adder or subtractor by vibrational quantum computing
Bomble, L.; Lauvergnat, D.; Remacle, Françoise ULg et al

in Physical Review. A (2009), 80(2),

A controlled full addition or subtraction can be realized by a unitary transformation on a register of four qubits. The fourth qubit is then used as a control qubit to enforce the addition or the ... [more ▼]

A controlled full addition or subtraction can be realized by a unitary transformation on a register of four qubits. The fourth qubit is then used as a control qubit to enforce the addition or the subtraction of two binary digits and a carry or a borrow. The transformation can be decomposed into six elementary gates. The network differs from the adder network of four elementary gates by including two new controlled-NOT gates. The scheme is general and its implementation using vibrational computing has the advantage that the single global transformation that connects the inputs to the outputs can be driven in one step by a single laser shot. This decreases the time of operation and allows for a better use of the optical resources and for an improvement of the fidelity. The laser pulses are optimized by optimal control theory. [less ▲]

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See detailThe post-Born-Oppenheimer regime: dynamics of electronic motion in molecules by attosecond few-cycle spectroscopy
Muskatel, B. H.; Remacle, Françoise ULg; Levine, R. D.

in Physica Scripta (2009), 80(4),

Dynamics of electronic motion when the nuclei are clamped is discussed and shown to be always described as a superposition of adiabatic electronic states. These states are stationary when the nuclei are ... [more ▼]

Dynamics of electronic motion when the nuclei are clamped is discussed and shown to be always described as a superposition of adiabatic electronic states. These states are stationary when the nuclei are clamped but their superposition leads to multiply periodic motion where the natural frequencies are the differences in the energies of the adiabatic electronic states. When one or more of the frequencies are low and the atoms are allowed to move, the electronic rearrangement is commensurate with the motion of the nuclei. This is the usual breakdown of the Born-Oppenheimer approximation. But when the electronic frequencies are higher there is an electronic motion before the nuclei move. The motion can be demonstrated through expectation values such as the multipole moments of the charge distribution. Such superposition states will be excited when the laser pulse width in energy exceeds the spacings of the states. For low-lying valence excited or low Rydberg states this requires a femtosecond or shorter laser pulse. Since the carrier frequency has to be comparable to the excitation energy, the required laser pulses must span only a few cycles. [less ▲]

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See detailThe Elimination of Redundant Constraints in Surprisal Analysis of Unimolecular Dissociation and Other Endothermic Processes
Remacle, Françoise ULg; Levine, R. D.

in Journal of Physical Chemistry A (2009), 113(16), 4658-4664

It is well understood that energy rich polyatomic molecules do not dissociate promptly because the number, P, of their energy states far exceeds the number, N, of the decay channels. In the simplest RRK ... [more ▼]

It is well understood that energy rich polyatomic molecules do not dissociate promptly because the number, P, of their energy states far exceeds the number, N, of the decay channels. In the simplest RRK theory, the fraction N/P is the probability of dissociation. We discuss the distribution of the decay rates of maximal entropy and conclude that it is governed by at most N linearly independent constraints, N < P, or, more typically, N << P. This mathematical requirement already severely restricts the number of constraints. Beyond it however, on physical grounds, one constraint, or at most a few, may be dominant. We discuss why just one constraint, or a few but less than N, can be sufficient to describe the product state distribution. [less ▲]

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See detailReconfigurable Logic Devices on a Single Dopant Atom-Operation up to a Full Adder by Using Electrical Spectroscopy
Klein, M.; Lansbergen, G. P.; Mol, J. A. et al

in Chemphyschem : A European Journal of Chemical Physics and Physical Chemistry (2009), 10(1), 162-173

A silicon field-effect transistor is operated as a logic circuit by electrically addressing the ground and excited electronic states of an embedded single dopant atom. Experimental results-complemented by ... [more ▼]

A silicon field-effect transistor is operated as a logic circuit by electrically addressing the ground and excited electronic states of an embedded single dopant atom. Experimental results-complemented by analytical and computational calculations-are presented. First, we show how a complete set of binary logic gates can be realized on the same hardware. Then, we show that these gates can be operated in parallel on the very some dopant up to the logic level of a full adder. To use the device not as a switch but as a full logic circuit, we make essential use of the excited electronic states of the dopant and of the ability to shift their energy by gating. The experimental ability to use two channels to measure the current flowing through the device and the conductance (dI/dV) allows for a robust reading of the output of the logic operations. [less ▲]

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See detailUltrafast vibrational spectroscopy and relaxation in polyatomic molecules: Potential for molecular parallel computing
Torres, E. A.; Kompa, K. L.; Remacle, Françoise ULg et al

in Chemical Physics (2008), 347(1-3), 531-545

The feasibility of controlled ultrafast pumping in the mid IR and the probe of the subsequent intramolecular dynamics is illustrated for vibrational excitation of the two metal carbonyls W(CO)(6) and Mn ... [more ▼]

The feasibility of controlled ultrafast pumping in the mid IR and the probe of the subsequent intramolecular dynamics is illustrated for vibrational excitation of the two metal carbonyls W(CO)(6) and Mn(CO)(5)Br in solution. Pumping and probing is performed by short, 130 fs, pulses centered at about 2000 cm(-1). Frequency resolved measurements of the time delayed probe pulse are performed. Measured two dimensional spectra are fitted by a kinetic scheme that models the vibrational dynamics. Fast relaxation is solvent induced with the solvent acting also as a heat bath. The (several) probe signals in the experiment can be thought of as the response of a finite state logic machine. This suggests that the molecular machine can act as an ultrafast (petaHertz) processor. The number of internal (memory) states of the machine is determined by the number of vibrational states in the kinetic scheme that can fit the observed relaxation. The number of outputs of the machine is the number of the several different available probe signals. It is shown that the machine is massively parallel because in each (sub ps) time step it produces an entire vector as an output and that each component of the output vector is, by itself, a transform over the input. Beyond that, the machine can produce a (finite number of) different output vectors in sequential time steps. (c) 2008 Elsevier BN. All rights reserved. [less ▲]

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See detailA density functional theory calculation of the electronic properties of several high-spin and low-spin iron(II) pyrazolylborate complexes
Remacle, Françoise ULg; Long, G. J.; Grandjean, Fernande ULg

in Inorganic Chemistry (2008), 47(10), 4005-4014

Density functional theory has been used to study the electronic spin-state properties of low-spin Fe[HB(PZ)(3)](2), lhigh-spin Fe[HB(3-MePZ)(3)](2), high-spin Fe[HB(3,5-Me(2)PZ)(3)](2), and high-spin Fe ... [more ▼]

Density functional theory has been used to study the electronic spin-state properties of low-spin Fe[HB(PZ)(3)](2), lhigh-spin Fe[HB(3-MePZ)(3)](2), high-spin Fe[HB(3,5-Me(2)PZ)(3)](2), and high-spin Fe[HB(3,4,5-Me(3)PZ)(3)](2) complexes that exhibit very different iron(II) electronic spin-sate crossover behaviors with changing temperature and pressure. Excellent agreement is obtained between the experimentally,observed Mossbauer-effect quadrupole splittings and isomer shifts of these complexes and those calculated with the B3LYP functional and various different basis sets for both the high-spin and low-spin states of iron(II). The calculations for Fe[HB(PZ)(3)](2) that use the LANL2DZ, 6-31++G(d,p), and 6-311++G(d,p) basis sets for iron all lead to very similar electric field gradients and thus quadrupole splittings. The initial calculations, which were based upon the known X-ray structures, were followed by structural optimization, an optimization that led to small increases in the Fe-N bond distances. Optimization led to at most trivial changes in the intraligand bond distances and angles. The importance of the 3-methy I-H center dot center dot center dot H-3-methyl nonbonded intramolecular interligand interactions in controlling the minimum Fe-N bond distances and determining the iron(II) spin state both in Fe[HB(3-Mepz)(3)](2) and in the related methyl-substituted complexes has been identified. [less ▲]

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See detailImplementation of simple logic gates on gold-ammonia bonding patterns in different charge states
Kryachko, Eugène ULg; Remacle, Françoise ULg

in Molecular Physics (2008), 106(2-4), 521-530

An approach is proposed for encoding the gold-ammonia bonding patterns on the conformational manifold of the Au-n(Z)-(NH3)(m), Z=0, +/- 1, clusters in order to implement simple unary and binary logic gate ... [more ▼]

An approach is proposed for encoding the gold-ammonia bonding patterns on the conformational manifold of the Au-n(Z)-(NH3)(m), Z=0, +/- 1, clusters in order to implement simple unary and binary logic gate operations. The gold-ammonia bonding patterns are governed by two different basic ingredients: the anchoring Au-N bond and the nonconventional N-H center dot center dot center dot Au hydrogen bond, and exhibit distinct characteristics as the charge of the cluster varies within Z = 0, +/- 1. The conformers of the small cluster, Au-Z-(NH3)(2), and of the nanometric size one, Au-20(Z), are chosen as illustrative examples. The dependence of the bonding patterns on the overall charge state of the cluster allows to implement the logic gates NOT, FAN-OUT, AND, NAND, OR, NOR, INH, XOR, and XNOR and to identify the outputs using an IR readout protocol. [less ▲]

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See detailComputational investigation and experimental considerations for the classical implementation of a full adder on SO2 by optical pump-probe schemes
Bomble, L.; Lavorel, B.; Remacle, Françoise ULg et al

in Journal of Chemical Physics (2008), 128(19),

Following the scheme recently proposed by Remacle and Levine [Phys. Rev. A 73, 033820 (2006)], we investigate the concrete implementation of a classical full adder on two electronic states ((X) over tilde ... [more ▼]

Following the scheme recently proposed by Remacle and Levine [Phys. Rev. A 73, 033820 (2006)], we investigate the concrete implementation of a classical full adder on two electronic states ((X) over tilde (1)A(1) and (C) over tilde B-1(2)) of the SO2 molecule by optical pump-probe laser pulses using intuitive and counterintuitive (stimulated Raman adiabatic passage) excitation schemes. The resources needed for providing the inputs and reading out are discussed, as well as the conditions for achieving robustness in both the intuitive and counterintuitive pump-dump sequences. The fidelity of the scheme is analyzed with respect to experimental noise and two kinds of perturbations: The coupling to the neighboring rovibrational states and a finite rotational temperature that leads to a mixture for the initial state. It is shown that the logic processing of a full addition cycle can be realistically experimentally implemented on a picosecond time scale while the readout takes a few nanoseconds. (c) 2008 American Institute of Physics. [less ▲]

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See detailPump and probe ultrafast electron dynamics in LiH: a computational study
Nest, M.; Remacle, Françoise ULg; Levine, R. D.

in New Journal of Physics (2008), 10

A time-dependent multiconfiguration method with a large electronic basis set is used to compute the response of all the electrons of LiH to a few-cycle intense pump field followed by a probe pulse. The ... [more ▼]

A time-dependent multiconfiguration method with a large electronic basis set is used to compute the response of all the electrons of LiH to a few-cycle intense pump field followed by a probe pulse. The ultrashort pump pulse excites a coherent superposition of stationary electronic states and, by changing the pump parameters such as intensity, duration, polarization and phase of carrier frequency, one can steer the motion of the electrons. Particular attention is given to the control provided by the polarization and by the phase. For example, a change in polarization is used to select an electronic wave packet that is rotating in a plane perpendicular to the bond or rotation in a plane containing the bond. The electronic wave packet can be probed by a delayed second pulse. This delayed probe pulse is also included in the Hamiltonian with the result that the frequency dispersed probe spectrum can be computed and displayed as a two-dimensional plot. [less ▲]

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See detailVibrational computing: Simulation of a full adder by optimal control
Bomble, L.; Lauvergnat, D.; Remacle, Françoise ULg et al

in Journal of Chemical Physics (2008), 128(6),

Within the context of vibrational molecular quantum computing, we investigate the implementation of a full addition of two binary digits and a carry that provides the sum and the carry out. Four qubits ... [more ▼]

Within the context of vibrational molecular quantum computing, we investigate the implementation of a full addition of two binary digits and a carry that provides the sum and the carry out. Four qubits are necessary and they are encoded into four different normal vibrational modes of a molecule. We choose the bromoacetyl chloride molecule because it possesses four bright infrared active modes. The ground and first excited states of each mode form the one-qubit computational basis set. Two approaches are proposed for the realization of the full addition. In the first one, we optimize a pulse that implements directly the entire addition by a single unitary transformation. In the second one, we decompose the full addition in elementary quantum gates, following a scheme proposed by Vedral [Phys. Rev. A 54, 147 (1996)]. Four elementary quantum gates are necessary, two two-qubit CNOT gates (controlled NOT) and two three-qubit TOFFOLI gates (controlled-controlled NOT). All the logic operations consist in one-qubit flip. The logic implementation is therefore quasiclassical and the readout is based on a population analysis of the vibrational modes that does not take the phases into account. The fields are optimized by the multitarget extension of the optimal control theory involving all the transformations among the 2(4) qubit states. A single cycle of addition without considering the preparation or the measure or copy of the result can be carried out in a very competitive time, on a picosecond time scale. (C) 2008 American Institute of Physics. [less ▲]

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See detailPrinciples of design of a set-reset finite state logic nanomachine
Klein, M.; Levine, R. D.; Remacle, Françoise ULg

in Journal of Applied Physics (2008), 104(4),

Pulsed electrical set and reset inputs are used to simulate the temporal action of a finite state machine in a three terminal configuration for a variety of arrangements. The gate electrode is necessary ... [more ▼]

Pulsed electrical set and reset inputs are used to simulate the temporal action of a finite state machine in a three terminal configuration for a variety of arrangements. The gate electrode is necessary only if it is of interest to tune the tunneling rate and to compensate for background charges. When the output is the current, a source and drain electrodes are required. If the output is determined by measuring charge occupancy, then a single junction suffices. The electron transfer rates are computed from the free energy change for a single electron transfer to or from a quantum dot of size such that only charge quantization matters. For a small enough dot the device could operate at room temperature. An asymmetric configuration of the source and drain favors a longer term time preservation of the memory of the device. An alternative design that operates with the same energetics and kinetic parameters is to pulse the resistance rather than the voltage. (C) 2008 American Institute of Physics. [less ▲]

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See detailAll optical full adder based on intramolecular electronic energy transfer in the rhodamine-azulene bichromophoric system
Kuznetz, O.; Salman, H.; Eichen, Y. et al

in Journal Of Physical Chemistry c (2008), 112(40), 15880-15885

Charge and electronic energy transfer (ET and EET) are well-studied examples whereby different molecules can signal their state from one (the donor, D) to the other (the acceptor, A). The electronic ... [more ▼]

Charge and electronic energy transfer (ET and EET) are well-studied examples whereby different molecules can signal their state from one (the donor, D) to the other (the acceptor, A). The electronic energy transfer from the donor (Rh) to the acceptor (Az) is used to build an all-optical full adder on a newly synthesized bichromophoric molecule Rh-Az. The results are supported and interpreted by a full kinetic simulation. It is found that the optimal design for the implementation of the full adder relies in an essential way on the intramolecular transfer of information from the donor to the acceptor moiety. However, it is not the case that the donor and the acceptor each act as a half adder. [less ▲]

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See detailOn the feasibility of an ultrafast purely electronic reorganization in lithium hydride
Remacle, Françoise ULg; Kienberger, R.; Krausz, F. et al

in Chemical Physics (2007), 338

Excitation of a coherent electronic wave packet, a linear combination of several electronic stationary states, is discussed with a computational example, the A and B low lying excited states of LiH. Such ... [more ▼]

Excitation of a coherent electronic wave packet, a linear combination of several electronic stationary states, is discussed with a computational example, the A and B low lying excited states of LiH. Such linear combination results in the electron executing a rotation-like motion in the xz plane with a period of 4 fs. The excitation needs to be shorter than this purely electronic reorganization time and yet the mean energy of the photon should be relatively low so that the A and B states are coherently accessed. These two requirements limit the wave form of the few cycle pump pulse. (c) 2007 Elsevier B.V. All rights reserved. [less ▲]

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See detailThe magic gold cluster AU(20)
Kryachko, Eugène ULg; Remacle, Françoise ULg

in International Journal of Quantum Chemistry (2007), 107(14), 2922-2934

The 20-nanogold cluster Au-20 exhibits a large variety of two- and three-dimensional isomeric forms. Among them is the ground-state isomer Au-20(T-d) representing the stable cluster with a unique ... [more ▼]

The 20-nanogold cluster Au-20 exhibits a large variety of two- and three-dimensional isomeric forms. Among them is the ground-state isomer Au-20(T-d) representing the stable cluster with a unique tetrahedral shape, with all atoms on the surface, and large HOMO-LUMO gap which even slightly exceeds that of the buckyball fullerene C-60. The anionic cluster Au-20(-) (T-d) that holds its parent tetrahedral symmetry features a high catalytic activity. The list of the properties of the 20-nanogold clusters surveyed in the present work ranges from the energetic order of stability of its isomers to the optical absorption and excitation spectra of the Au-20(T-d) cluster. We also report the structures and properties of its doubly charged clusters Au-20(2+) and Au-20(2-) and computationally confirm that Au-20 is indeed stable. The zero-point-energy-corrected adiabatic second electron affinity of Au-20(T-d) amounts to 0.43-0.53 eV that is consistent with the experimental data. In addition, we provide computational evidence of the existence of the novel, hollow cage isomer of Au-20 and analyze its key properties. (C) 2007 Wiley Periodicals, Inc. [less ▲]

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See detailTranscending binary logic by gating three coupled quantum dots
Klein, M.; Rogge, S.; Remacle, Françoise ULg et al

in Nano Letters (2007), 7

Physical considerations supported by numerical solution of the quantum dynamics including electron repulsion show that three weakly coupled quantum dots can robustly execute a complete set of logic gates ... [more ▼]

Physical considerations supported by numerical solution of the quantum dynamics including electron repulsion show that three weakly coupled quantum dots can robustly execute a complete set of logic gates for computing using three valued inputs and outputs. Input is coded as gating (up, unchanged, or down) of the terminal dots. A nanosecond time scale switching of the gate voltage requires careful numerical propagation of the dynamics. Readout is the charge (0, 1, or 2 electrons) on the central dot. [less ▲]

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See detailTowards parallel computing: representation of a linear finite state digital logic machine by a molecular relaxation process
Remacle, Françoise ULg; Levine, R. D.

in European Physical Journal D -- Atoms, Molecules, Clusters & Optical Physics (2007), 42(1), 49-59

A chemical system displaced not far from equilibrium is shown to offer a physical realization of a linear sequential digital logic machine. The requirement from the system is that its state is described ... [more ▼]

A chemical system displaced not far from equilibrium is shown to offer a physical realization of a linear sequential digital logic machine. The requirement from the system is that its state is described by giving the current values of the concentration of different chemical species. The time evolution is therefore described by a classical master equation. The Landau-Teller process of vibrational relaxation of diatomic molecules in a buffer gas is used as a concrete example where each vibrational level is taken to be a distinct species. The probabilities (= fractional concentrations) of the species of the physicochemical system are transcribed as words composed of letters from a finite alphabet. The essential difference between the finite precision of the logic machine and the seemingly unbounded number of significant figures that could be used to specify a concentration is emphasized. The transcription between the two is made by using modular arithmetic that is, is the arithmetic of congruence. A digital machine corresponding to the vibrational relaxation process is constructed explicitly for the simple case of three vibrational levels. In this exploratory effort we use words of only one letter. Even this is sufficient to achieve an exponentially large number of memory states. [less ▲]

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See detailCharge distribution in 3'-deoxythymidine-fullerene: Mass spectrometry, laser excitation, and computational studies
Greisch, Jean-François ULg; Weinkauf, R.; De Pauw, Edwin ULg et al

in Israel Journal of Chemistry (2007), 47(1), 25-35

Electrospray ionization of the donor-spacer-acceptor model system 3'-imino[60]fulleryl-3'-deoxythymidine molecule (FdT) produces deprotonated negatively charged species (dFdT). In this paper, we ... [more ▼]

Electrospray ionization of the donor-spacer-acceptor model system 3'-imino[60]fulleryl-3'-deoxythymidine molecule (FdT) produces deprotonated negatively charged species (dFdT). In this paper, we investigate where the negative charge is localized and whether its location can be manipulated. The fragmentation of dFdT is studied experimentally by mass spectrometry using both collisional and photoactivation. Besides fragmentation, photoexcitation of anions stored in an ion trap leads to electron photodetachment. The competition between the two channels is studied as a function of the excitation wavelength. Starting from the neutral parents, two families of dFdT molecules are computationally identified. Deprotonation takes place on the 3'-deoxythymidine (dT) subunit, either on the thymine at N3 or on the deoxyribose residue at O5'. Deprotonation in N3 leads to negatively charged molecules with an extended geometry and the excess charge largely localized on the dT. The O5'-deprotonation leads to lower-energy folded conformers stabilized by an additional bond (C-O or C-H) with the nearby C-60-N acceptor part, and the negative charge is mostly localized on the fullerene. The calculated electron detachment energies are higher for the extended N3dFdT conformers than for the O5'dFdT ones. Multiphoton photodetachment experiments at 1064 nm indicate the negative charge to be on the C-60 unit. No indication for a photoinduced charge transfer was found. In MS beside the C-60 anion a C60NH, - fragment is observed, which implies a double intramolecular H transfer. The computed energy of the corresponding dFdT, stabilized by two H-C-60 bonds, is intermediate between N3 and O5' deprotonated molecules. [less ▲]

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See detailThe gold-ammonia bonding patterns of neutral and charged complexes Au m 0+/-1-(NH3)n. I. Bonding and charge alternation.
Kryachko, Eugène ULg; Remacle, Françoise ULg

in Journal of Chemical Physics (2007), 127(19), 194305

The gold-ammonia bonding patterns of the complexes which are formed between the ammonia clusters (NH/sub 3/)/sub 1<or=n<or=3/ and gold clusters of different sizes that range from one gold atom to the tri ... [more ▼]

The gold-ammonia bonding patterns of the complexes which are formed between the ammonia clusters (NH/sub 3/)/sub 1<or=n<or=3/ and gold clusters of different sizes that range from one gold atom to the tri-, tetra-, and 20-nanogold clusters are governed by two basic and fundamentally different ingredients: the anchoring Au-N bond and the nonconventional N-H ... Au hydrogen bond. The latter resembles, by all features, a conventional hydrogen bond and is formed between a typical conventional proton donor N-H group and the gold cluster that behaves as a nonconventional proton acceptor. We provide strong computational evidence that the gold-ammonia bonding patterns exhibit distinct characteristics as the Z charge state of the gold cluster varies within Z=0,+/-1. The analysis of these bonding patterns and their effects on the N-H ... N H-bonded ammonia clusters are the subject of this paper. [less ▲]

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