Journal of Chemical Physics

Journal of Chemical Physics, Vol.112, No.8 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (52 articles)

3463 - 3473	Vector correlation in molecular photodissociation: Quantum mechanical expression and comparison with the formal expansion formula Mo YX, Suzuki T
3474 - 3482	Symplectic algorithm for constant-pressure molecular dynamics using a Nose-Poincare thermostat Sturgeon JB, Laird BB
3483 - 3492	Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface Zhang YK, Liu HY, Yang WT
3493 - 3498	Relativistic four-component calculations of indirect nuclear spin-spin couplings in MH4 (M=C, Si, Ge, Sn, Pb) and Pb(CH3)(3)H Enevoldsen T, Visscher L, Saue T, Jensen HJA, Oddershede J
3499 - 3506	Four-component relativistic density functional calculations of heavy diatomic molecules Varga S, Fricke B, Nakamatsu H, Mukoyama T, Anton J, Geschke D, Heitmann A, Engel E, Bastug T
3507 - 3515	The asymptotic exchange potential in Kohn-Sham theory Tozer DJ
3516 - 3522	Liquid-vapor coexistence by molecular dynamics simulation Baranyai A, Cummings PT
3523 - 3531	Optimal orbitals from energy fluctuations in correlated wave functions Filippi C, Fahy S
3532 - 3539	Calculation of nuclear spin-spin couplings. X. Analytical derivative method of perturbation energy Fukui H, Baba T, Kurogi Y
3540 - 3558	Relativistic MCSCF by means of quasidegenerate direct perturbation theory. I. Theory Kutzelnigg W, Liu WJ
3559 - 3571	Relativistic MCSCF by means of quasidegenerate direct perturbation theory. II. Preliminary applications Liu WJ, Kutzelnigg W, van Wullen C
3572 - 3579	Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories Chernyak V, Mukamel S
3580 - 3591	Quantum control of I-2 wave packet localization in solid argon matrix Guiang CS, Wyatt RE
3592 - 3601	Closely approximating second-order Moller-Plesset perturbation theory with a local triatomics in molecules model Lee MS, Maslen PE, Head-Gordon M
3602 - 3608	Vibrationally resolved photoelectron spectroscopy of the first row transition metal and C-3 clusters: MC3- (M=Sc, V, Cr, Mn, Fe, Co, and Ni) Wang LS, Li X
3609 - 3619	Fine structure, alignment, and orientation of (SO)-S-32-O-16 and (OO)-O-16-O-18 molecules in congruent electric and magnetic fields Boca A, Friedrich B
3620 - 3626	Infrared laser jet spectroscopy of the nu(6) fundamental band of W(CO)(6): Rotational structure and octahedral splitting Hansford GM, Lorono M, Davies PB
3627 - 3632	Vibrationally resolved photoelectron spectra of CuCN- and AgCN-and ab initio studies of the structure and bonding in CuCN Boldyrev AI, Li X, Wang LS
3633 - 3642	High-resolution laser spectroscopy of NO2 just above the X(2)A(1)-A(2)B(2) conical intersection: Transitions of K-=1 stacks Biesheuvel CA, Bulthuis J, Janssen MHM, Stolte S, Snijders JG
3643 - 3649	Extracting molecular axis alignment from photoelectron angular distributions Reid KL, Underwood JG
3650 - 3661	High-resolution rotational coherence spectroscopy of para-cyclohexylaniline Riehn C, Weichert A, Lommatzsch U, Zimmermann M, Brutschy B
3662 - 3670	The electronic spectrum of silicon methylidyne (SiCH), a molecule with a silicon-carbon triple bond in the excited state Smith TC, Li HY, Clouthier DJ, Kingston CT, Merer AJ
3671 - 3679	Singlet excited states of Be-2 Pecul M, Jaszunski M, Larsen H, Jorgensen P
3680 - 3688	Energy disposal in the O(P-3) plus HCl reaction: Classical dynamics and comparison to experiment Ramachandran B
3689 - 3698	The role of autoionization in (1+2 ＇)-photon above-threshold ionization of H-2 molecules: Study of photoelectron energy spectrum Dastidar KR, Das RK
3699 - 3709	Rapidly fluctuating anisotropy parameter in the near-threshold photodissociation of NO2 Monti OLA, Dickinson H, Mackenzie SR, Softley TP
3710 - 3716	Product rotational polarization: Stereodynamics of the reaction Cl(P-2(3/2))+CD4(v=0,j=0)-> DCl(v(＇)=0,j ＇=1)+CD3 Zhang L, Chen MD, Wang ML, Han KL
3717 - 3725	Intermolecular vibrations of jet-cooled (2-pyridone)(2): A model for the uracil dimer Muller A, Talbot F, Leutwyler S
3726 - 3734	Structures and electron affinities of indole-(water)(N) clusters Carles S, Desfrancois C, Schermann JP, Smith DMA, Adamowicz L
3735 - 3746	Nuclear spin-spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for (1)J(C, H), (1)J(C, C), (2)J(C, H), and (3)J(H, H) Wigglesworth RD, Raynes WT, Kirpekar S, Oddershede J, Sauer SPA
3747 - 3753	Electronic transitions of C-3(-) above the photodetachment threshold Tulej M, Fulara J, Sobolewski A, Jungen M, Maier JP
3754 - 3765	Multichannel quantum defect analysis of the double resonance photoionization series of H2O Child MS, Glab WL
3766 - 3771	On the origin of the dip in the KrF laser gain spectrum. II. The short-pulse gain saturation experiment Datsyuk VV, Hooker CJ, Divall EJ, Hirst GJ, Ross IN, Lister JMD, Osvay K
3772 - 3779	Time-resolved laser magnetic resonance study of deactivation of Cl(P-2(1/2)) Chichinin AI
3780 - 3786	Self-consistent fluid variational theory for pressure dissociation in dense hydrogen Juranek H, Redmer R
3787 - 3791	The ordered and orientationally disordered crystalline phases of the flexible C4F8 molecule Gamba Z, Powell BM
3792 - 3802	Stability of bicontinuous cubic phases in ternary amphiphilic systems with spontaneous curvature Schwarz US, Gompper G
3803 - 3811	Photodissociation of hydrogen halides in rare gas matrices, and the effect of hydrogen bonding Lorenz M, Kraus D, Rasanen M, Bondybey VE
3812 - 3819	Molecular dynamics simulation of the homogeneous nucleation of UF6 molecules: Configurations and infrared spectra of the excited hot clusters Tanimura S, Yasuoka K, Ebisuzaki T
3820 - 3831	Reconciling Gibbs and van der Waals: A new approach to nucleation theory Schmelzer JWP, Schmelzer J, Gutzow IS
3832 - 3844	Integral equation theory for dipolar hard sphere fluids with fluctuating orientational order Klapp SHL, Patey GN
3845 - 3850	Electron-ion recombination in dense rare gases: Energy diffusion theory vs simulation Wojcik M, Tachiya M
3851 - 3858	Structure of electrorheological fluids Dassanayake U, Fraden S, van Blaaderen A
3859 - 3867	Stoichiometric and sodium-doped titanium silicate molecular sieve containing atomically defined -OTiOTiO- chains: Quantum ab initio calculations, spectroscopic properties, and reactivity Bordiga S, Palomino GT, Zecchina A, Ranghino G, Giamello E, Lamberti C
3868 - 3874	Equilibria and kinetics of polydisperse mixture adsorption Olson CB, Talbot J
3875 - 3883	Role of structural relaxation in peculiar permanent densification of fluorozirconate glass Tamai Y, Kawamoto Y
3884 - 3889	Four-dimensional quantum and two-dimensional classical mechanical study of molecule-surface interactions Adhikari S, Billing GD
3890 - 3896	Dynamic response of an irreversible catalytic reaction to periodic variation of the reactant's pressure Lopez AC, Albano EV
3897 - 3908	Rotator phases and herringbone order in Langmuir monolayers and alkanes Wurger A
3909 - 3916	Pyridine adsorption on the polar ZnO(0001) surface: Zn termination versus O termination Hovel S, Kolczewski C, Wuhn M, Albers J, Weiss K, Staemmler V, Woll C
3917 - 3927	Electrostatic attraction and phase separation in solutions of like-charged colloidal particles Linse P, Lobaskin V
3928 - 3929	Response to "Comment on 'Positron and positronium chemistry by quantum Monte Carlo. IV. Can this method accurately compute observables beyond energy?' " [J. Chem. Phys. 111, 108 (1999)] Mella M, Morosi G, Bressanini D