Chemical Physics, 2004, V 302, N 1-3, 12 July.

1.   
 Calculation of harmonic and anharmonic vibrational
 wavenumbers for triatomic uranium compounds XUY  ; 
Carine Clavaguera-Sarrio, Nina Ismail, Colin J. Marsden,
Didier Begue and Claude Pouchan
Pages 1-11 
 
2.   
 Spectral and photophysical properties of the -carboline
 anhydrobase (N1-methyl-5H-pyrido[3,2-b]indole)  ; 
 M. Balon, C. Carmona and M. A. Munoz
 Pages 13-20 
 
3.   
 Diffusion in multicomponent systems:
 a free energy approach  ; 
 Simon Emmanuel, Andrea Cortis and
 Brian Berkowitz
 Pages 21-30 
 
4.   
 Single- and double-photoionization cross-sections
 of nitrogen dioxide (NO2) and ionic fragmentation
 of NO2+ and NO22+  ; 
 Toshio Masuoka and Ataru Kobayashi
 Pages 31-41 

5.   
 XPS, NEXAFS and theoretical study of phenylacetylene
 adsorbed on Cu(1 0 0)  ; 
 G. Iucci, V. Carravetta, P. Altamura, M. V. Russo, 
 G. Paolucci, A. Goldoni and G. Polzonetti
 Pages 43-52
 
6.   
 Computational study of the dissociation
 of oxalic acid in water clusters  ; 
 Jose M. Hermida-Ramon, Enrique M. Cabaleiro-Lago
 and Jesus Rodriguez-Otero
 Pages 53-60 
 
7.   
 The collision-induced non-adiabatic transitions
 from the f0g+ state of the iodine ion-pair second tier  ; 
 M. E. Akopyan, I. Yu. Chinkova, T. V. Fedorova,
 S. A. Poretsky and A. M. Pravilov
 Pages 61-67
 
8.   
 On the structure and physical origin of the interaction
 between lithium and acetylene molecule  ; 
 Vladimir Luke, Michal Ilin, Viliam Laurinc
 and Stanislav Biskupi
 Pages 69-76  
 
9.   
 Influence of the solvation model and the solvent 
 on the gauche-trans equilibrium of 1,1,2-trichloroethane  ; 
Jose Ignacio Iribarren, Jordi Casanovas, 
David Zanuy and Carlos Aleman
Pages 77-83
 
10.   
 Theoretical simulations of dynamics of excess 
 electron attachment to acetonitrile clusters  ; 
 Toshiyuki Takayanagi
 Pages 85-93 
 
11.   
 DFT and AIM studies of intramolecular 
 hydrogen bonds in dicoumarols  ; 
 Natasha Trendafilova, Gunther Bauer
 and Tzvetan Mihaylov
 Pages 95-104 
 
12.   
 Absorption and emission spectroscopic 
 characterisation of the LOV2-domain of 
 phot from Chlamydomonas reinhardtii 
 fused to a maltose binding protein  ; 
 W. Holzer, A. Penzkofer, T. Susdorf, 
 M. Alvarez, Sh. D. M. Islam and P. Hegemann
 Pages 105-118
 
13.   
 Determination of single differential and 
 partial cross-sections for the production 
 of cations in electron;methanol collision  ; 
 Satyendra Pal
 Pages 119-124 
 
14.   
 Theoretical study of the singlet and triplet 
 vertical electronic transitions of styrene 
 by the symmetry adapted cluster-configuration
 interaction method  ; 
 Jian Wan and Hiroshi Nakatsuji
 Pages 125-134 
 
15.   
 Prediction of structural and thermodynamic 
 properties of zinc-blende AlN: molecular
dynamics simulation  ; 
Souraya Goumri-Said, Mohammed 
Benali Kanoun, Abdelkarim E. Merad, 
Ghouti Merad and Hafid Aourag
Pages 135-141 
 
16.   
 Structural fluctuations in cross-linked 
 matrices with narrow pore size distribution  ; 
 Gaio Paradossi, Francesca Cavalieri, 
 Ester Chiessi, Claudia Mondelli and
 Mark T. F. Telling
 Pages 143-148
 
17.   
 Corresponding states theory and transport 
 coefficients of liquid metals  ; 
 S. Ganesh Prakash, R. Ravi and R. P. Chhabra
 Pages 149-159 
 
18.   
 Constant-pH molecular dynamics simulations: 
 a test case of succinic acid  ; 
 Maciej Dlugosz and Jan M. Antosiewicz
 Pages 161-170 
 
19.   
 The CN and CS transient species in 
 CH3SCN discharges  ; 
 Peng Li, Yen Ling Tan and Wai Yip Fan
 Pages 171-177 
 
20.   
 Application of coincidence Doppler broadening 
 spectroscopy to polypropylene and polyethylene: 
 taking into account the positronium formation  ; 
 N. Djourelov, T. Suzuki, R. S. Yu, V. Shantarovich 
and K. Kondo
 Pages 179-184  
 
21.   
 Perturbed-angular-correlation studies in
 hafnium doped La0.67Ca0.33MnO3  ; 
 R. Govindaraj, C. S. Sundar, L. Seetha Lakshmi,
 V. Sridharan, M. Premila and D. V. Natarajan
 Pages 185-192 
 
22.   
 Charge transfer initiated by optical excitation 
 in diester substituted biphenylpyrene as a 
 function of the solvent characterized by 
 excited state absorption spectroscopy  ; 
 David von Seggern, Claudia Modrakowski,
 Christian Spitz, A. Dieter Schluter and Ralf Menzel
 Pages 193-202 
 
23.   
 Analytic equations of state for the double Yukawa
 fluids with and without hard-core repulsion
 based on the Ross and Barker;Henderson 
 perturbation theories  ; 
 Jiuxun Sun
 Pages 203-215 
 
24.   
 Computation of Franck;Condon factors 
 for many-atom systems: simulated 
 photoelectron spectra of formic acid isotopologues  ; 
 Elias Rudberg and Tore Brinck
 Pages 217-228
 
25.   
 Attosecond dynamics of nuclear wavepackets
 induced by neutron Compton scattering  ; 
 D. Ambrosek, C. A. Chatzidimitriou-Dreismann,
 P. Krause, J. Manz, H. Naumann and C. van Wullen
 Pages 229-241 
 
26.   
 Linestrength of the visible oxygen 
 atmospheric transition  ; 
 G. Di Stefano
 Pages 243-249 
 
27.   
 Access to vibrational population distributions
 via modelling of fluorescence spectra 
 of small molecules  ; 
Peter Gilch
Pages 251-257  
 
28.   
 Experimental and theoretical study on the
 spontaneous formation of OCN; ion: reactivity 
 between HNCO and NH3/H2O environment 
 at low temperature  ; 
 Sebastien Raunier, Thierry Chiavassa,
 Francis Marinelli and Jean-Pierre Aycard
 Pages 259-264
 
29.   
 Nonadiabatic two-electron transfer mediated
 by an irregular bridge  ; 
 E. G. Petrov, Ye. V. Shevchenko and V. May
 Pages 265-277 
 
30.   
 Vibrational coherence in excited state decay: 
 the role of the type of electron-vibrational interactions  ; 
Miroslav Menik and Stanislav Neprek
Pages 279-286 
 
31.   
 Photophysical study of a cyclophane 
 displaying intramolecular exciplex emission  ; 
 Francisco Galindo, M. Isabel Burguete 
 and Santiago V. Luis
 Pages 287-294 
 
32.   
 Reactions of N+ ions with benzene: 
a theoretical study on the C6NH6+ 
potential energy surface  ; 
Marco Di Stefano, Marzio Rosi, 
Antonio Sgamellotti and Fabrizia Negri
Pages 295-308 
 
33.   
Quantum dynamics of proton-coupled
electron transfer in model systems  ; 
Giovanni Villani
Pages 309-322 
 
34.   
Author index  ; 
Pages 323-326 
 
35.   
Subject index  ; 
Pages 327-335 
 
36.   
Editorial board  ; 
Page CO2