Journal of Chemical Physics

Journal of Chemical Physics, Vol.113, No.1 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (56 articles)

1 - 3	A wave-packet calculation of the effect of reactant rotation and alignment on product branching in the O(D-1)+HCl -> ClO+H, OH+Cl reactions Bittererova M, Bowman JM
4 - 7	The dynamics in polyethyleneoxide-alkali iodide complexes investigated by neutron spin-echo spectroscopy and molecular dynamics simulations Mos B, Verkerk P, Pouget S, van Zon A, Bel GJ, de Leeuw SW, Eisenbach CD
8 - 17	Purely theoretical electron-impact ionization cross-sections of silicon hydrides and silicon fluorides obtained from explicitly correlated methods Malcolm NOJ, Yeager DL
18 - 35	The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches Kowalski K, Piecuch P
36 - 43	Krylov-space algorithms for time-dependent Hartree-Fock and density functional computations Chernyak V, Schulz MF, Mukamel S, Tretiak S, Tsiper EV
44 - 47	Constraint dynamics for quantum Monte Carlo calculations Sarsa A, Schmidt KE, Moskowitz JW
48 - 58	Observation and analysis of nonlinear vibrational relaxation of large molecules in shock waves Kiefer JH, Buzyna LL, Dib A, Sundaram S
59 - 66	A time-dependent quantum mechanical investigation of dynamical resonances in three-dimensional HeH2+ and HeHD+ systems Maiti B, Mahapatra S, Sathyamurthy N
67 - 70	Dissociation rate of hot benzene Tsai ST, Lin CK, Lee YT, Ni CK
71 - 72	Explicitly correlated coupled cluster R12 calculations of the dipole polarizability of He-2 Jaszunski M, Klopper W, Noga J
73 - 85	A joint theoretical-experimental investigation of the lower bound states of the NO(X-2 Pi)-Ar complex Kim Y, Fleniken J, Meyer H, Alexander MH, Dagdigian PJ
86 - 97	The vibrational spectra of molecular ions isolated in solid neon. XVI. SO2+, SO2-, and (SO2)(2)(-) Forney D, Kellogg CB, Thompson WE, Jacox ME
98 - 106	Dipole moment surfaces and the mid- and far-IR spectra of N-2-Ar Wang F, McCourt FRW, Le Roy RJ
107 - 119	Perturbation in the V B-1(2) state of CS2 and the effects of an applied magnetic field Kasahara S, Fujita N, Kimura Y, Kato H, Baba M, Nagakura S
120 - 127	Potential energy surface and infrared spectrum of the Ar-H2Cl+ ionic complex Dopfer O, Roth D, Maier JP
128 - 135	S-T conversion induced by external magnetic field in gaseous oxalylfluoride excited to the 7(1)5(1)-level of the (A)over-tilde(1)A(u) state Makarov VI, Kochubei SA, Ishchenko VN, Khmelinskii IV
136 - 144	Quantum defect theory of the molecular photoabsorption process: NO spectra in the energy region 9.3-22.0 eV Zhong ZP, Zhang WH, Li JM
145 - 152	Theoretical study of XONO2 (X=Br, OBr, O2Br): Implications for stratospheric bromine chemistry Parthiban S, Lee TJ
153 - 157	Chlorine atom addition reaction to isoprene: A theoretical study Lei WF, Zhang RY
158 - 168	Broadening, shifting, and line asymmetries in the 2 <- 0 band of CO and CO-N-2: Experimental results and theoretical calculations Predoi-Cross A, Bouanich JP, Benner DC, May AD, Drummond JR
169 - 175	Rotational spectra and structures of three hydrogen-bonded complexes between formic acid and water Priem D, Ha TK, Bauder A
176 - 183	Four-dimensional quantum mechanical treatment of penta-atomic systems: Case H-2+C2H -> H+C2H2; total reactive probabilities, cross sections, and rate constants Szichman H, Gilibert M, Gonzalez M, Gimenez X, Navarro AA
184 - 191	Vibronic spectroscopy and lifetime of S-1 acrolein Paulisse KW, Friday TO, Graske ML, Polik WF
192 - 199	Microwave studies of three alkylbenzenes: Ethyl, n-propyl, and n-butylbenzene Mate B, Suenram RD, Lugez C
200 - 210	Photolysis of NO2 excited below the dissociative limit Makarov VI, Khmelinskii IV, Kochubei SA, Ishchenko VN
211 - 217	Efficient distributed Gaussian basis for rovibrational spectroscopy calculations Poirier B, Light JC
218 - 226	Barrier for the H2CO -> H-2+CO reaction: A discrepancy between high-level electronic structure calculations and experiment Feller D, Dupuis M, Garrett BC
227 - 236	A comparative study of the quantum dynamics and rate constants of the O(P-3)+HCl reaction described by two potential surfaces Skokov S, Tsuchida T, Nanbu S, Bowman JM, Gray SK
237 - 248	Prereactive evolution of monoalkenes excited in the 6 eV region Mestdagh JM, Visticot JP, Elhanine M, Soep B
249 - 257	Structure and dynamics of N-2-IH Jabs W, McIntosh AL, Lucchese RR, Bevan JW, Brugh DJ, Suenram RD
258 - 265	Rayleigh-Ritz calculation of the activation rate in the spatial diffusion regime Drozdov AN, Tucker SC
266 - 273	Molecular dynamics study of benzene-benzene and benzene-potassium ion interactions using polarizable potential models Dang LX
274 - 281	Characteristics of instantaneous resonant modes in simple dense fluids with short-ranged repulsive interactions Wu TM, Ma WJ, Chang SL
282 - 291	Molecular dynamics study of screening in ionic fluids Keblinski P, Eggebrecht J, Wolf D, Phillpot SR
292 - 296	Thermodynamics of electrolyte solutions in the modified mean spherical approximation Varela LM, Perez-Rodriguez M, Garcia M, Mosquera V
297 - 306	The chemical Langevin equation Gillespie DT
307 - 311	The third- and fifth-order nonlinear Raman response of liquid CS2 calculated using a finite field nonequilibrium molecular dynamics method Jansen TIC, Snijders JG, Duppen K
312 - 319	Nonadditive intermolecular potential and thermodynamic properties of ethane Padua AAH, Trusler JPM
320 - 328	Dynamics of methane trapped in C-60 interstices Kwei GH, Trouw F, Morosin B, King HF
329 - 338	Photodissociation of HBr adsorbed on the surface and embedded in large Ar-n clusters Baumfalk R, Nahler NH, Buck U, Niv MY, Gerber RB
339 - 348	The ground-state phase behavior of model Langmuir monolayers Opps SB, Nickel BG, Gray CG, Sullivan DE
349 - 356	Mobility of atomic chains on channeled surfaces Montalenti F, Ferrando R
357 - 363	Dielectric study of supercooled 2D water in a vermiculite clay Bergman R, Swenson J, Borjesson L, Jacobsson P
364 - 368	Reliability of the cluster model approach to the Stark tuning rate of adsorbates on metal surfaces: CO and OH- on Pt(111) Garcia-Hernandez M, Curulla D, Clotet A, Illas F
369 - 376	Molecular modeling of electron trapping in polymer insulators Meunier M, Quirke N
377 - 384	Dynamics of polarization relaxation in a dipolar mixture at a solid-liquid interface Senapati S, Chandra A
385 - 391	Experimental determination of excitonic levels in alpha-oligothiophenes Kouki F, Spearman P, Valat P, Horowitz G, Garnier F
392 - 403	Effect of polydispersity on the evolution of density fluctuations to lamellar crystals in linear polyethylene Akpalu YA, Amis EJ
404 - 418	Theory and simulation of the swelling of polymer gels Kenkare NR, Hall CK, Khan SA
419 - 433	Equation of state and critical behavior of polymer models: A quantitative comparison between Wertheim's thermodynamic perturbation theory and computer simulations MacDowell LG, Muller M, Vega C, Binder K
434 - 446	Lattice model of living polymerization. III. Evidence for particle clustering from phase separation properties and "rounding" of the dynamical clustering transition Dudowicz J, Freed KF, Douglas JF
447 - 452	Influence of cross-linking on the segmental dynamics in model polymer networks Kramarenko VY, Ezquerra TA, Sics I, Balta-Calleja FJ, Privalko VP
453 - 454	On the use of the second order split-operator method Eno L
455 - 455	Comment on "The surplus function approach" [J. Chem. Phys. 110, 3703 (1999)] Marmorino MG
456 - 456	Response to "Comment on 'The surplus function approach' " [J. Chem. Phys. 112, 455 (2000)] Huang HX
457 - 457	"Calculation of nuclear spin-spin couplings. X. Analytical derivative method of perturbation energy" (vol 112, pg 3532, 2000) Fukui H, Baba T, Kurogi Y