STEREODIRECTED STATES IN MOLECULAR-DYNAMICS - A DISCRETE BASIS REPRESENTATION FOR THE QUANTUM-MECHANICAL SCATTERING MATRIX

被引：43

作者：

AQUILANTI, V

CAVALLI, S

GROSSI, G

ANDERSON, RW

机构：

[1] UNIV CALIF SANTA CRUZ,DEPT CHEM,SANTA CRUZ,CA 95064

[2] UNIV PERUGIA,DIPARTMENTO CHIM,I-06100 PERUGIA,ITALY

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 21期

关键词：

D O I：

10.1021/j100174a032

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A recently developed discrete basis for the quantum mechanics of anisotropic interactions is shown to provide a representation for stereodirected states in molecular dynamics. The representation is labeled with a steric quantum number and an angular momentum projection on a Jacobi coordinate vector. Exact calculations for a standard model for rotational energy transfer are presented and discussed.

引用

页码：8184 / 8193

页数：10

共 50 条

[11] RELAXATION OF HOT-ELECTRONS - A SIMPLE AND EFFICIENT QUANTUM-MECHANICAL MOLECULAR-DYNAMICS SIMULATION METHOD [J].

MAZZONE, AM .

INTERNATIONAL JOURNAL OF MODERN PHYSICS C-PHYSICS AND COMPUTERS, 1994, 5 (06) :1007-1019

[12] MOLECULAR-DYNAMICS SIMULATIONS AND QUANTUM-MECHANICAL STUDIES OF THE HYDROGEN-BOND IN WATER CLUSTER SYSTEMS [J].

PLUMMER, PLM .

JOURNAL OF MOLECULAR STRUCTURE, 1990, 237 :47-61

[13] QUANTUM-MECHANICAL STUDIES ON CONFORMATIONAL BASIS OF MOLECULAR-BIOLOGY [J].

PULLMAN, B .

ACTA BIOCHIMICA ET BIOPHYSICA HUNGARICA, 1975, 10 (1-2) :101-114

[14] CAN CLASSICAL EQUATIONS SIMULATE QUANTUM-MECHANICAL BEHAVIOR - A MOLECULAR-DYNAMICS INVESTIGATION OF A DIATOMIC MOLECULE WITH A MORSE POTENTIAL [J].

SCHLICK, T ;

PESKIN, CS .

COMMUNICATIONS ON PURE AND APPLIED MATHEMATICS, 1989, 42 (08) :1141-1163

[15] A MOLECULAR-DYNAMICS SIMULATION STUDY WITH A COMBINED QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL POTENTIAL-ENERGY FUNCTION - SOLVATION EFFECTS ON THE CONFORMATIONAL EQUILIBRIUM OF DIMETHOXYETHANE [J].

LIU, HY ;

MULLERPLATHE, F ;

VANGUNSTEREN, WF .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (04) :1722-1730

[16] CONTRACTED BASIS FUNCTIONS FOR VARIATIONAL SOLUTIONS OF QUANTUM-MECHANICAL REACTIVE SCATTERING PROBLEMS [J].

ZHAO, MS ;

TRUHLAR, DG ;

SCHWENKE, DW ;

YU, CH ;

KOURI, DJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (18) :7062-7069

[17] Quantum Stereodynamics for the Two Product Channels of the F plus HD Reaction from the Complete Scattering Matrix in the Stereodirected Representation [J].

Skouteris, D. ;

De Fazio, D. ;

Cavalli, S. ;

Aquilanti, V. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (52) :14807-14812

[18] HYBRID QUANTUM-MECHANICAL MOLECULAR MECHANICAL FORCE-FIELD DEVELOPMENT FOR LARGE FLEXIBLE MOLECULES - A MOLECULAR-DYNAMICS STUDY OF 18-CROWN-6 [J].

THOMPSON, MA .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (13) :4794-4804

[19] QUANTUM-MECHANICAL CALCULATION OF FREE EXCITON SCATTERING ON PHONON IN A MOLECULAR CRYSTAL [J].

SELIVANENKO, AS .

OPTIKA I SPEKTROSKOPIYA, 1958, 4 (01) :92-95

[20] NEW TYPE OF ROTATIONAL BASIS FUNCTION FOR QUANTUM-MECHANICAL MOLECULAR COLLISION CALCULATIONS [J].

CLARY, DC .

CHEMICAL PHYSICS, 1983, 76 (03) :331-341

← 1 2 3 4 5 →