AN IMPROVED QUASICLASSICAL TRAJECTORY METHOD FOR STATE TO STATE REACTIVE SCATTERING CROSS-SECTIONS AND RATE CONSTANTS

被引：17

作者：

ASHTON, CJ ^{[1
]}

MUCKERMAN, JT ^{[1
]}

SCHUBERT, FE ^{[1
]}

机构：

[1] SUFFOLK CTY COMMUNITY COLL, DEPT CHEM, SELDEN, NY 11784 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 81卷 / 12期

关键词：

D O I：

10.1063/1.447631

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：5786 / 5798

页数：13

共 50 条

[1]

ANDERSON JB, 1980, ADV CHEM PHYS, V41, P229

[2] EXACT QUANTUM-MECHANICAL STUDY OF ISOTOPIC COLLINEAR REACTIVE SYSTEMS H2+CL AND D2+CL [J].

BAER, M .

MOLECULAR PHYSICS, 1974, 27 (05) :1429-1435

[3] COLLINEAR CL + XY SYSTEM (X,Y=H,D,T) - COMPARISON BETWEEN QUANTUM-MECHANICAL, CLASSICAL, AND TRANSITION-STATE THEORY RESULTS [J].

BAER, M ;

HALAVEE, U ;

PERSKY, A .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (12) :5122-5131

[4] THERMAL SCATTERING OF ATOMS BY HOMONUCLEAR DIATOMIC MOLECULES [J].

BERNSTEIN, RB ;

DALGARNO, A ;

MASSEY, H ;

PERCIVAL, IC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1963, 274 (1356) :427-+

[5] QUASICLASSICAL TRAJECTORY CALCULATION OF THE STATE-SPECIFIED DIFFERENTIAL CROSS-SECTIONS AND OPACITY FUNCTIONS FOR F+H2-]HF(V')+H [J].

BLAIS, NC ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (09) :4490-4492

[6]

BLAIS NC, 1981, POTENTIAL ENERGY SUR, P413

[7] CLASSICAL AND QUANTUM REACTION PROBABILITIES AND THERMAL RATE CONSTANTS FOR COLLINEAR H/H2 EXCHANGE REACTION WITH VIBRATIONAL EXCITATION [J].

BOWMAN, JM ;

KUPPERMA.A .

CHEMICAL PHYSICS LETTERS, 1971, 12 (01) :1-+

[8] COMPARISON OF QUASI-CLASSICAL, TRANSITION-STATE THEORY, AND QUANTUM CALCULATIONS OF RATE CONSTANTS AND ACTIVATION-ENERGIES FOR THE COLLINEAR REACTION X+F2-]XF+F (X=MU,H,D,T) [J].

CONNOR, JNL ;

JAKUBETZ, W ;

LAGANA, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1979, 83 (01) :73-78

[9] COMPLEX-VALUED CLASSICAL TRAJECTORIES FOR REACTIVE TUNNELING IN THREE-DIMENSIONAL COLLISIONS OF H AND H2 [J].

DOLL, JD ;

GEORGE, TF ;

MILLER, WH .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (04) :1343-1351

[10] COMPARISON OF QUANTUM-MECHANICAL AND QUASI-CLASSICAL CALCULATIONS OF COLLINEAR REACTION-RATE CONSTANTS FOR H+CL2 AND D+CL2 SYSTEMS [J].

ESSEN, H ;

BILLING, GD ;

BAER, M .

CHEMICAL PHYSICS, 1976, 17 (04) :443-449

← 1 2 3 4 5 →