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

[1] A COMBINED QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL POTENTIAL FOR MOLECULAR-DYNAMICS SIMULATIONS
FIELD, MJ
BASH, PA
KARPLUS, M
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (06) : 700 - 733
[2] TIME-DEPENDENT QUANTUM-MECHANICAL METHODS FOR MOLECULAR-DYNAMICS
KOSLOFF, R
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (08): : 2087 - 2100
[3] Stretched DNA Investigated Using Molecular-Dynamics and Quantum-Mechanical Calculations
Rezac, Jan
Hobza, Pavel
Harris, Sarah A.
BIOPHYSICAL JOURNAL, 2010, 98 (01) : 101 - 110
[4] A NOVEL DISCRETE VARIABLE REPRESENTATION FOR QUANTUM-MECHANICAL REACTIVE SCATTERING VIA THE S-MATRIX KOHN METHOD
COLBERT, DT
MILLER, WH
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (03): : 1982 - 1991
[5] MOLECULAR-DYNAMICS SIMULATION OF ALKALI SILICATES BASED ON THE QUANTUM-MECHANICAL POTENTIAL SURFACES
HABASAKI, J
OKADA, I
MOLECULAR SIMULATION, 1992, 9 (05) : 319 - 326
[6] COUNTERION DISTRIBUTION AROUND DNA STUDIED BY MOLECULAR-DYNAMICS AND QUANTUM-MECHANICAL SIMULATIONS
LAUGHTON, CA
LUQUE, FJ
OROZCO, M
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (29): : 11591 - 11599
[7] Molecular-dynamics simulation of liquid formamide and dimethylformamide with a new quantum-mechanical potential
Pukhovskii, YP
Sakharov, DV
Safonova, LP
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY, 2002, 76 (11): : 1750 - 1758
[8] Molecular-dynamics simulation of liquid formamide and dimethylformamide with a new quantum-mechanical potential
Pukhovskij, Yu.P.
Sakharov, D.V.
Safonova, L.P.
Zhurnal Fizicheskoj Khimii, 2002, 76 (11): : 1930 - 1940
[9] QUANTUM-MECHANICAL TUNNELLING AND UNITARITY OF SCATTERING MATRIX
HERMAN, ZS
BRANDAS, E
MOLECULAR PHYSICS, 1975, 29 (05) : 1545 - 1556
[10] Mechanisnn of stress corrosion cracking in Si: A hybrid quantum-mechanical/molecular-dynamics simulation
Belkada, R
Ogata, S
Shimojo, F
Nakano, A
Vashishta, P
Kalia, RK
SURFACE ENGINEERING 2002-SYNTHESIS, CHARACTERIZATION AND APPLICATIONS, 2003, 750 : 531 - 536

← 1 2 3 4 5 →