Semi-classical treatment of chemical reactions

被引：18

作者：

Billing, GD ^{[1
]}

Markovic, N ^{[1
]}

机构：

[1] UNIV GOTHENBURG,DEPT PHYS CHEM,S-41296 GOTHENBURG,SWEDEN

来源：

CHEMICAL PHYSICS | 1996年 / 209卷 / 2-3期

关键词：

D O I：

10.1016/0301-0104(96)00098-5

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：

We investigate the full 3D semi-classical method for treating chemical reactions in hyperspherical coordinates, Two degrees of freedom are treated quantum mechanically, but the full classical dynamics is included for the remaining degrees of freedom. The method has been used for obtaining cross-sections for the reactions D + H-2 --> DH + H and D+ + H-2 --> DH+ + H, DH + H+, D + H-2(+). A new projection technique for rotationally averaged cross sections is suggested.

引用

页码：377 / 388

页数：12

共 22 条

[1] THE THEORY OF SCATTERING BY A RIGID ROTATOR [J].

ARTHURS, AM ;

DALGARNO, A .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1960, 256 (1287) :540-551

[2] APPARATUS FOR COUPLED 3D WAVE-PACKET SOLUTION OF REACTIVE SCATTERING PROBLEMS IN HYPERSPHERICAL COORDINATES [J].

BILLING, GD ;

MARKOVIC, N .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (04) :2674-2681

[3] SEMICLASSICAL CALCULATION OF CROSS-SECTIONS FOR VIBRATION-ROTATION ENERGY-TRANSFER IN HF-HF COLLISIONS [J].

BILLING, GD .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (05) :2593-2603

[4] QUANTUM CORRECTIONS TO THE CLASSICAL PATH THEORY [J].

BILLING, GD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (08) :5849-5857

[5] QUANTUM CORRECTIONS TO THE CLASSICAL PATH EQUATIONS - THE HIGHER-ORDER CORRECTION TERMS [J].

BILLING, GD .

CHEMICAL PHYSICS, 1994, 189 (03) :523-532

[6] SEMICLASSICAL FORMULATION OF MOLECULE SURFACE SCATTERING USING AN EMBEDDED DIATOMICS IN MOLECULES POTENTIAL [J].

BILLING, GD .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (42) :15378-15386

[7]

BILLING GD, IN PRESS MOL PHYS

[8]

BILLING GD, IN PRESS APPL SEMICL

[9]

GOLDSTEIN H, 1964, CLASSICAL MECHANICS

[10] THE CLASSICAL DYNAMICS OF 3 PARTICLES IN HYPERSPHERICAL COORDINATES [J].

JOHNSON, BR .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (04) :1906-1915

← 1 2 3 →