Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.107, No.48 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (34 articles)

10223 - 10227	Thiophosgene, a molecule tailor-made for testing fundamental theoretical concepts of radiationless transitions: Intramolecular dynamics of S1Cl2CS Fujiwara T, Moule DC, Lim EC
10228 - 10232	Photoinduced electron transfer in bianthryl and cyanobianthryl in solution: The case for a high-frequency intramolecular reaction coordinate Kovalenko SA, Lustres JLP, Ernsting NP, Rettig W
10233 - 10240	Dynamics of CHFClBr and CDFClBr inside a thiomethylated cryptophane, studied by F-19-H-1 CSA-DD cross-correlated relaxation and H-2 quadrupolar relaxation measurements Crassous J, Hediger S
10241 - 10242	Fluctuation-dissipation theorem for chemical reactions near a critical point Baird JK, Kim YW
10243 - 10249	Photophysics of some disubstituted indoles and their involvements in photoinduced electron transfer reactions Pal SK, Bhattacharya T, Misra T, Saini RD, Ganguly T
10250 - 10260	Time-dependent Raman analysis of metal-to-ligand charge transfer excited states: Application to radiative and nonradiative decay Thompson DG, Schoonover JR, Timpson CJ, Meyer TJ
10261 - 10271	Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the polarizable continuum model: A study on push-pull molecules Corni S, Cappelli C, Del Zoppo M, Tomasi J
10272 - 10279	Correlation of the vibrational spectra of isotopomers: Theory and application Wu A, Cremer D
10280 - 10287	The spectroscopic consequences of C-H center dot center dot center dot pi H-bonding: C6H6-(C4H2)(n) clusters with n=1 and 2 Ramos C, Winter PR, Stearns JA, Zwier TS
10288 - 10291	Kinetics of CCN radical reactions with a series of normal alkanes Zhu ZQ, Zhang ZQ, Huang CS, Pei LS, Chen CX, Chen Y
10292 - 10295	Kinetics of the reaction of the CCl2 biradical with molecular chlorine Kostina SA, Shestov AA, Knyazev VD
10296 - 10302	Effects of temperature and ionic strength on the rate and equilibrium constants for the reaction I-aq center dot+I-aq(-)<-> I-2(aq)center dot- Liu Y, Sheaffer RL, Barker JR
10303 - 10310	Guided ion beam and ab initio studies of platinum chloride cations Liyanage R, Styles ML, O'Hair RAJ, Armentrout PB
10311 - 10323	Spectroscopic studies of model carbonyl compounds in CO2: Evidence for cooperative C-H center dot center dot center dot O interactions Blatchford MA, Raveendran P, Wallen SL
10324 - 10329	Valence bond formulations of the identity hydrogen abstraction reaction, X center dot+H-X'-> X-H+X'center dot, with reactantlike and productlike complexes Harcourt RD
10330 - 10334	Structure and dynamics of the Cd2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation Kritayakornupong C, Plankensteiner K, Rode BM
10335 - 10345	Computational study of aluminum chloride activation for toluene chlorination Spencer SR, Zhang M, Lund CRF
10346 - 10352	Chemical reactivity profiles of two selected polychlorinated biphenyls Parthasarathi R, Padmanabhan J, Subramanian V, Maiti B, Chattaraj PK
10353 - 10359	Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution Piquemal JP, Gresh N, Giessner-Prettre C
10360 - 10369	Solvated succinate dianion: Structures, electron binding energies, and Dyson orbitals Kambalapalli S, Ortiz JV
10370 - 10380	Hydrogen and oxygen adsorption on Rh-n (n=1-6) clusters Mainardi DS, Balbuena PB
10381 - 10388	Calculations of site-specific CO stretching frequencies for copper carbonyls with the "near spectroscopic accuracy": CO interaction with Cu+/MFI Bludsky O, Silhan M, Nachtigallova D, Nachtigall P
10389 - 10395	Cooperativity in amide hydrogen bonding chains. Relation between energy, position, and H-bond chain length in peptide and protein folding models Kobko N, Dannenberg JJ
10396 - 10405	In pursuit of the elusive bond-stretch isomers by ab initio methods-benzocyclobutene, benzo[1,2 : 4,5]dicyclobutadiene, and some related substituted systems Despotovic I, Eckert-Maksic M, Maksic ZB, Smith DM
10406 - 10413	Effects of hydrogen bonding on the acidity of uracil Di Laudo M, Whittleton SR, Wetmore SD
10414 - 10418	Is the cation/pi interaction in alkaline-earth-metal dication/benzene complexes a covalent interaction? Tsuzuki S, Uchimaru T, Mikami M
10419 - 10427	A nonparametrized ab initio determination of the heat of formation of hydroxylamine, NH2OH Feller D, Dixon DA
10428 - 10434	Stockholders charge partitioning technique. A reliable electron population analysis scheme to predict intramolecular reactivity sequence Roy RK
10435 - 10440	Direct ab initio dynamics study of the reaction of the hydrogen atom with formyl chloride Li QS, Luo QN
10441 - 10449	Chemistry in stringland: One-dimensional complexes of main-group metal ions with the ligands NC2nX (X = N, CH; n=0, 1, 2, 3) Petrie S
10450 - 10455	Structure and thermodynamics of the tin dichloride dimer - A computational study Levy JB, Jancso G, Hargittai M
10456 - 10461	Interactions between neutral molecules and Ca2+: An assessment of theoretical procedures Corral I, Mo O, Yanez M, Scott AP, Radom L
10462 - 10470	Addition reactions of D-1 and P-3 atomic oxygen with acetylene. Potential energy surfaces and stability of the primary products. Is oxirene only a triplet molecule? A theoretical study Girard Y, Chaquin P
10471 - 10476	Aromaticity vs stoichiometry Fishtik H, Datta R