Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.105, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (41 articles)

1 - 4	Evidence for a lower enthalpy of formation of hydroxyl radical and a lower gas-phase bond dissociation energy of water Ruscic B, Feller D, Dixon DA, Peterson KA, Harding LB, Asher RL, Wagner AF
5 - 11	Interdisciplinary applications of Pauling's metallic orbital and unsynchronized resonance to problems of modern physical chemistry: Conductivity, magnetism, molecular stability, superconductivity, catalysis, photoconductivity, and chemical reactions Pavao AC, Taft CA, Guimaraes TCF, Leao MBC, Mohallem JR, Lester WA
12 - 18	A pH-jump reaction studied by the transient grating method: Photodissociation of o-nitrobenzaldehyde Choi J, Hirota N, Terazima M
19 - 28	Instantaneous and permanent photoionization Lukzen NN, Krissinel EB, Igoshin OA, Burshtein AI
29 - 33	Collisional quenching and vibrational energy transfer in the A(2)Sigma(+) electronic state of the CF radical Nizamov B, Dagdigian PJ
34 - 40	Investigation of the dynamics of two chiral smectogens by means of H-2 NMR Catalano D, Cifelli R, Geppi M, Veracini C
41 - 47	Quasiclassical trajectory calculations of Mg(3s3p(1)P(1))+H-2 (v=0, N=1) -> MgH (v, N)+H: Trajectory and angular momentum analysis on improved ab initio potential energy surfaces Hung YM, Lin KC
48 - 53	Optimal algorithm for single-molecule identification with time-correlated single-photon counting Enderlein J, Sauer M
54 - 64	Coordination and chemistry of stable Cu(II) complexes in the gas phase Wright RR, Walker NR, Firth S, Stace AJ
65 - 69	Reaction processes of O(D-1) with fluoroethane compounds Kono M, Matsumi Y
70 - 75	Sequential two-photon dissociation of atmospheric water Goss LH, Vaida V, Brault JW, Skodje RT
76 - 81	Kinetics of the reaction of the CHCl2 radical with oxygen atoms Stoliarov SI, Bencsura A, Shafir E, Knyazev VD, Slagle IR
82 - 96	Homogeneous aerosol formation by the chlorine atom initiated oxidation of toluene Karlsson RS, Szente JJ, Ball JC, Maricq MM
97 - 103	Oxalyl chloride - A clean source of chlorine atoms for kinetic studies Baklanov AV, Krasnoperov LN
104 - 111	Studies of double-layer effects at single crystal gold electrodes II. The reduction kinetics of hexaaquairon(III) ion in aqueous solutions Hromadova M, Fawcett WR
112 - 118	Spiral instabilities in a reaction-diffusion system Zhou LQ, Ouyang Q
119 - 127	Reactivity and selectivity of reactions of small radicals with a multifunctional heterocyclic molecule: 3-(mercaptoethyl)chinazoline-2,4-(1H,3H)dione Brede O, Schwinn J, Leistner S, Naumov S, Sprinz H
128 - 133	Quasi-relativistic study of Hg-199 nuclear magnetic shielding constants of dimethylmercury, disilylmercury and digermylmercury Wan J, Fukuda R, Hada M, Nakatsuji H
134 - 139	Capability of LEPS surfaces to describe the kinetics and dynamics of non-collinear reactions Espinosa-Garcia J
140 - 152	A mechanistic study of the reactions of H, O ((3)p), and OH with monocyclic aromatic hydrocarbons by density functional theory Barckholtz C, Barckholtz TA, Hadad CM
153 - 155	Low energy barrier proton transfer in protonated benzene-water complex Kryachko ES, Nguyen MT
156 - 164	Theoretical study of the reaction of atomic hydrogen with acetonitrile Wang BS, Hou H, Gu YS
165 - 168	Model potential calculations for the ground and various excited states of LiNa+ Magnier S, Aubert-Frecon R
169 - 183	Reactivity dynamics in atom-field interactions: A quantum fluid density functional study Chattaraj PK, Maiti B
184 - 189	A CASSCF/CASPT2 and TD-DFT study of the low-lying excited states of eta(5)-CpMn(CO)(3) Full J, Gonzalez L, Daniel C
190 - 197	CASSCF investigation of electronic excited states of 2-aminopurine Rachofsky EL, Ross JBA, Krauss M, Osman R
198 - 205	Effective group potentials. 1. Method Poteau R, Ortega I, Alary F, Solis AR, Barthelat JC, Daudey JP
206 - 214	Effective group potentials. 2. Extraction and transferability for chemical groups involved in covalent or donor-acceptor bonds Poteau R, Alary F, Abou El Makarim H, Heully JL, Barthelat JC, Daudey JP
215 - 218	Computational studies on the reaction pathways of CF3Br with O(D-1,P-3) atoms Zhang LN, Qin QZ
219 - 226	Spectroscopic and theoretical determination of the electronic structure of thiazyl chains and extrapolation to poly(sulfur nitride), (SN)(x): A contribution to the study of conducting polymers Modelli A, Venuti M, Scagnolari F, Contento M, Jones D
227 - 228	On comparison of experimental thermochemical data with G3 theory Curtiss LA, Raghavachari K, Redfern PC, Kedziora GS, Pople JA
229 - 237	A theoretical study of the (NCO)-N-2+(OH)-O-2 reaction Campomanes P, Menendez I, Sordo TL
238 - 244	Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: Vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part I Diaz-Acosta I, Baker J, Cordes W, Pulay P
245 - 250	Theoretical study on the structures and energies of acetic acid dimers in aqueous solution Nakabayashi T, Sato H, Hirata F, Nishi N
251 - 260	Methodologies for computational studies of quininoidal diiminediyls: Biradical vs dinitrene behavior Lahti PM, Ichimura AS, Sanborn JA
261 - 263	Structure and stability of boron nitrides: The crossover between rings and cages Strout DL
264 - 273	Reactions in the Al-H-Cl system studied by ab initio molecular orbital and density functional methods Swihart MT, Catoire L
274 - 280	First principles calculation of pK(a) values for 5-substituted uracils Jang YH, Sowers LC, Cagin T, Goddard WA
281 - 284	Absolute O-2(a(1)Delta) concentration measurement in singlet oxygen generator by using the piston source method Duo LP, Cui TJ, Wang ZQ, Chen WW, Yang BL, Sang FT
285 - 291	The photochemistry of cis-ortho-, meta-, and para-Aminostilbenes Lewis FD, Kalgutkar RS
292 - 292	Are the hydrophobic AsPh4+ and BPh4- ions equally solvated? A theoretical investigation in aqueous and nonaqueous solutions using different charge distributions (vol 105A, pg 11168, 2001) Schurhammer R, Wipff G