A SIMPLE-MODEL FOR CORRECTING THE ZERO-POINT ENERGY PROBLEM IN CLASSICAL TRAJECTORY SIMULATIONS OF POLYATOMIC-MOLECULES

被引：200

作者：

MILLER, WH

HASE, WL

DARLING, CL

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & CHEM SCI,BERKELEY,CA 94720

[2] WAYNE STATE UNIV,DEPT CHEM,DETROIT,MI 48202

来源：

JOURNAL OF CHEMICAL PHYSICS | 1989年 / 91卷 / 05期

关键词：

D O I：

10.1063/1.456956

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：

引用

页码：2863 / 2868

页数：6

共 15 条

[1] VIOLATION OF MICROSCOPIC REVERSIBILITY AND USE OF REVERSE QUASI-CLASSICAL TRAJECTORIES FOR CALCULATING REACTION CROSS-SECTIONS [J].

BOWMAN, JM ;

SCHATZ, GC ;

KUPPERMA.A .

CHEMICAL PHYSICS LETTERS, 1974, 24 (03) :378-380

[2] A METHOD TO CONSTRAIN VIBRATIONAL-ENERGY IN QUASICLASSICAL TRAJECTORY CALCULATIONS [J].

BOWMAN, JM ;

GAZDY, B ;

SUN, QY .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (05) :2859-2862

[3]

EZRA GS, COMMUNICATION

[4] DYNAMICS OF ETHYL RADICAL DECOMPOSITION .2. APPLICABILITY OF CLASSICAL MECHANICS TO LARGE-MOLECULE UNIMOLECULAR REACTION DYNAMICS [J].

HASE, WL ;

BUCKOWSKI, DG .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) :335-343

[5]

HASE WL, UNPUB

[6] NON-LINEAR RESONANCES AND VIBRATIONAL-ENERGY FLOW IN MODEL HYDROCARBON CHAINS [J].

HUTCHINSON, JS ;

REINHARDT, WP ;

HYNES, JT .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (09) :4247-4260

[7]

Levine R. D., 1985, THEORY CHEM REACTION, VIV, P1

[8] CLASSICAL TRAJECTORY CALCULATION OF THE BENZENE OVERTONE SPECTRA [J].

LU, DH ;

HASE, WL .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (11) :3217-3225

[9] CLASSICAL MECHANICS OF INTRAMOLECULAR VIBRATIONAL-ENERGY FLOW IN BENZENE .4. MODELS WITH REDUCED DIMENSIONALITY [J].

LU, DH ;

HASE, WL .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (11) :6723-6735

[10]

LU DH, UNPUB J CHEM PHYS

← 1 2 →