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See detailVibronic Valence and Rydberg Transitions in Geminal Chloro-Fluoro-Ethene (1,1-C2H2FCl). A Spectroscopic and Quantum Chemical Investigation.
Locht, Robert ULg; Dehareng, Dominique ULg; Leyh, Bernard ULg

in Molecular Physics (2014), 112(11), 1520-1539

The vacuum UV photoabsorption spectrum of 1,1-C2H2FCl has been examined in detail between 5 eV and 15 eV photon energy by using synchrotron radiation dispersed by three different monochromators. Quantum ... [more ▼]

The vacuum UV photoabsorption spectrum of 1,1-C2H2FCl has been examined in detail between 5 eV and 15 eV photon energy by using synchrotron radiation dispersed by three different monochromators. Quantum chemical calculations are performed to help in the analysis of the valence/Rydberg transitions region centered at 7.05 eV including the 3a”(pi)→pi* and the 3a” (pi*)→3s Rydberg transitions. Interactions between states involving transitions to the 3s, 4d and sigma* orbitals are identified. A vibrational analysis is proposed for the structures belonging to these transitions. For the pi(3a”)→pi* transition, one vibrational progression is observed with ω3=1410±50 cm-1 and its lowest excitation energy is determined at about 6.398±0.003 eV. The pi(3a”)→3s Rydberg transition is characterized by a single progression with ω3= 1410±80 cm-1 likely starting at about 6.45 eV. These vibrations are ascribed to the C=C stretching motion. The abundant structure observed in the spectrum between 7.8 eV and 10.5 eV has been analyzed in terms of vibronic transitions to ns (δ= 0.97), np (δ= 0.63 and 0.40) and nd (δ= 0.13 and -0.11) Rydberg states which belong to series converging to the 1,1-C2H2FCl+( 2A”) ionic ground state. The analysis of the vibrational structure of the individual Rydberg states has been attempted leading to average values of the wavenumbers ω3= 1 420±20 cm-1, ω7= 720±50 cm-1 and ω9= 390±50 cm-1. Between 10.5 eV and 12.5 eV nine other Rydberg states converging to the 1,1-C2H2FCl+ ( 2A') first excited state were analyzed by the same way. The vibrational structure of these Rydberg states results from the excitation of one vibrational normal mode ν7 with an average value of ω7= 520±20 cm-1 which is assigned to the C-Cl stretching vibration as inferred from quantum chemical calculations. [less ▲]

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See detailMaximal entropy multivariate analysis
Remacle, Françoise ULg; Arumugam, Rameshkumar; Levine, R. D.

in Molecular Physics (2012), 110

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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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