Chemical e VOL. 269, NOS. 1-3 Physics Contents 1 JULY 2001 Abstracted/indexed in: Chemical Abstracts, ERDA Abstracts, ISI Current Contents, Inspec Abstracts, Nuclear Engineering Abstracts, Physics Abstracts, Physikalische Berichte/Physics Briefs Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3- butadiene B. Ostoji¢ and W. Domcke The additivity of the m-electron correlation energy in planar heteroatomic molecules Z.B. Maksi¢, D.M. Smith and D. Bari¢ Potential coupling of intramolecular to intermolecular modes: an ab initio study of the amino inversion and van der Waals motions in the aniline—-argon complex I. Lopez-Tocon, J.C. Otero, M. Becucci, G. Pietraperzia, E. Castellucci and P. Bréchignac Reduced dimensionality quantum reactive scattering calculations on the ab initio potential energy surface for the O('D) +N»O — NO +NO reaction T. Takayanagi and A. Wada A theoretical study on electron donor—acceptor complexes of Et2O, Et.S and Me3N with interhalogens, I-X (X = Cl and Br) S.P. Ananthavel and M. Manoharan Hydrogen bonding in picolinic acid N-oxide. Part II: A proposal for dissipative laser driven proton transfer dynamics N. Doslic, J. Stare and J. Mavri Calculation of '‘N and *Cl quadrupole coupling constants on optimized molecular structures of pyrimidine, 2-X- and 5-X-pyrimidine, with X = F, Cl, Br, and CN W.C. Bailey Absorption spectra of the GFP chromophore in solution: comparison of theoretical and experimental results A.A. Voityuk, A.D. Kummer, M.-E. Michel-Beyerle and N. Rosch The influence of the stretch modes on the classical highly excited bend motion with Darling—Dennison coupling in acetylene G. Wu An investigation of the HOMO frontier orbital electron density distributions of NH3, the methylamines and NF; using DFT and electron momentum spectroscopy C.E. Brion, J.B. Young, I.V. Litvinyuk and G. Cooper Non-orthogonal orbitals for localized electrons III. Application to periodic one dimensional lattices G. Bignonneau, A. Fritsch and L. Ducasse (continued on inside back page) A Onn 0301-0104(20010701)269:1-3;1-P Chemical e VOL. 269, NOS. 1-3 Physics Contents 1 JULY 2001 Abstracted/indexed in: Chemical Abstracts, ERDA Abstracts, ISI Current Contents, Inspec Abstracts, Nuclear Engineering Abstracts, Physics Abstracts, Physikalische Berichte/Physics Briefs Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3- butadiene B. Ostoji¢ and W. Domcke The additivity of the m-electron correlation energy in planar heteroatomic molecules Z.B. Maksi¢, D.M. Smith and D. Bari¢ Potential coupling of intramolecular to intermolecular modes: an ab initio study of the amino inversion and van der Waals motions in the aniline—-argon complex I. Lopez-Tocon, J.C. Otero, M. Becucci, G. Pietraperzia, E. Castellucci and P. Bréchignac Reduced dimensionality quantum reactive scattering calculations on the ab initio potential energy surface for the O('D) +N»O — NO +NO reaction T. Takayanagi and A. Wada A theoretical study on electron donor—acceptor complexes of Et2O, Et.S and Me3N with interhalogens, I-X (X = Cl and Br) S.P. Ananthavel and M. Manoharan Hydrogen bonding in picolinic acid N-oxide. Part II: A proposal for dissipative laser driven proton transfer dynamics N. Doslic, J. Stare and J. Mavri Calculation of '‘N and *Cl quadrupole coupling constants on optimized molecular structures of pyrimidine, 2-X- and 5-X-pyrimidine, with X = F, Cl, Br, and CN W.C. Bailey Absorption spectra of the GFP chromophore in solution: comparison of theoretical and experimental results A.A. Voityuk, A.D. Kummer, M.-E. Michel-Beyerle and N. Rosch The influence of the stretch modes on the classical highly excited bend motion with Darling—Dennison coupling in acetylene G. Wu An investigation of the HOMO frontier orbital electron density distributions of NH3, the methylamines and NF; using DFT and electron momentum spectroscopy C.E. Brion, J.B. Young, I.V. Litvinyuk and G. Cooper Non-orthogonal orbitals for localized electrons III. Application to periodic one dimensional lattices G. Bignonneau, A. Fritsch and L. Ducasse (continued on inside back page) A Onn 0301-0104(20010701)269:1-3;1-P Contents (continued from outside back cover) Five-coordinate nitrosyl iron(II) tetraphenylporphyrin exhibits porphyrin ring '*N symmetry about the Fe-N-O plane: a hyperfine sublevel correlation spectroscopy study D.C. Gilbert and D.C. Doetschman Finite-field Moller—Plesset perturbation theory and coupled cluster calculations of the electric multipole moments and the dipole polarizability of As> G. Maroulis and P. Karamanis Degeneracy, orientational disorder and chromophore size effects on Frenkel excitons in columnar mesophases D. Markovitsi, L.K. Gallos, J.P. Lemaistre and P. Argyrakis Core excitation and autoionising transitions from '*I1, states of N2, by near threshold electron impact D.P. Almeida, G. Dawber, S.E. Michelin and G.C. King Chemical generation of atomic iodine for chemical oxygen-iodine laser. I. Modelling of reaction systems V. Jirasek, O. Spalek, J. Kodymova and M. Censky A theoretical study of the reaction of hypochlorous acid with the bromite ion S. Guha and J.S. Francisco Equilibrium dimer concentrations in gases and gas mixtures J.W. Eerkens Molecular dynamics studies of phase transition of KI clusters X.-l. Zhu, X.-z. You, R.-g. Xiong and Z. Zhou On electrodynamics of extended multiphonon transitions and nature of the J-band V.V. Egorov Vapor-liquid equilibria of dendrimer solutions: the effect of endgroups at the periphery of dendrimer molecules J.G. Jang and Y.C. Bae A Monte Carlo simulation study of solvent effect on Eu** to Nd** ion mutation H.-S. Kim Ultrasonic studies of dynamics of critical concentration fluctuations in benzonitrile-isooctane mixture T. Hornowski and D. Made} Thermally induced spectral diffusion of Rhodamine 3B in viscous polyols J.A.B. Ferreira and $.M.B. Costa Higher excited state fluorescence of mixed ligand lanthanide(III) complexes with acetylacetonato, nitrate and terpyridine M. Hasegawa, A. Nakao, M. Masui, T. Tamura, D. Suzuki, W. Linert, Y. Fukuda and T. Hoshi Photophysical properties of pheophorbide-a-substituted diaminobutane poly-propylene-imine dendrimer S. Hackbarth, V. Horneffer, A. Wiehe, F. Hillenkamp and B. Roder Diagnosis of a benzene discharge with a mass-selective spectroscopic technique F. Githe, H. Ding, T. Pino and J.P. Maier (continued on preceeding page) Contents (continued from following page) Characterization of bisazo compounds employing ultrafast spectroscopy R. Karpicz, V. Gulbinas, A. Stanishauskaite and A. Undzenas Decay dynamics of interchain excited states in luminescent conjugated polymer CN-PPV J.-H. Hsu, W. Fann, H.-F. Meng, E.-S. Chen, E.-C. Chang, S.-A. Chen and K.-W. To Solid-state optical properties of the methyl-exopyridine—anthracene rotaxane G. Gadret, R. Zamboni, P. Schouwink, R.F. Mahrt, J. Thies, T. Loontjens and D.A. Leigh The collisional quenching of CCl,(A 'B,; and a*B,) by substituted methane molecules Y. Gao, Y. Chen, X. Ma and C. Chen Microstructure of indocyanine green J-aggregates in aqueous solution J. Zweck and A. Penzkofer Cobalt valence tautomeric compounds: molecular and solid state properties S. Klokishner Theoretical study TPA properties of a series of two-dimensional charge-transfer derivatives Y.-f. Zhou, F.-q. Meng, X. Zhao, S.-y. Feng and M.-h. 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