CLASSICAL TRAJECTORIES FOR H+H2 REACTION ON A SPLINE-GENERATED POTENTIAL-ENERGY SURFACE

被引：28

作者：

GRAY, SK ^{[1
]}

WRIGHT, JS ^{[1
]}

机构：

[1] CARLETON UNIV,DEPT CHEM,OTTAWA K1S 5B6,ONTARIO,CANADA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1977年 / 66卷 / 07期

关键词：

D O I：

10.1063/1.434345

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：2867 / 2873

页数：7

共 17 条

[1] SEMI-NUMERICAL APPROACH TO CONSTRUCTION AND FITTING OF TRIATOMIC POTENTIAL-ENERGY SURFACES [J].

BOWMAN, JM ;

KUPPERMANN, A .

CHEMICAL PHYSICS LETTERS, 1975, 34 (03) :523-527

[2] EXACT QUANTUM TRANSITION-PROBABILITIES BY STATE PATH SUM METHOD - COLLINEAR F+H2 REACTION [J].

CONNOR, JNL ;

JAKUBETZ, W ;

MANZ, J .

MOLECULAR PHYSICS, 1975, 29 (02) :347-355

[3] INFLUENCE OF VARIATIONS OF POTENTIAL-ENERGY SURFACE ON EXCHANGE-REACTION PROBABILITIES [J].

DIESTLER, DJ .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2092-&

[4]

JOHNSTON HS, 1966, GAS PHASE REACTION R, pCH3

[5] REACTION PATH PROPERTIES AT CRITICAL-POINTS ON POTENTIAL SURFACES [J].

MCCULLOUGH, EA ;

SILVER, DM .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (10) :4050-4052

[6] AB-INITIO DYNAMICS - HEH+ + H2 -] HE + H3+ (C 2NU) CLASSICAL TRAJECTORIES USING A QUANTUM-MECHANICAL POTENTIAL-ENERGY SURFACE [J].

MCLAUGHLIN, DR ;

THOMPSON, DL .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (08) :4393-4405

[7] QUANTUM-MECHANICAL SCATTERING STUDIES USING 2D CUBIC SPLINE INTERPOLATION OF A POTENTIAL-ENERGY SURFACE [J].

SATHYAMURTHY, N ;

KELLERHALS, GE ;

RAFF, LM .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (05) :2259-2261

[8] QUASICLASSICAL TRAJECTORY STUDIES USING 3D SPLINE INTERPOLATION OF ABINITIO SURFACES [J].

SATHYAMURTHY, N ;

RAFF, LM .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (01) :464-473

[9]

SHAMPINE LF, 1973, NUMERICAL COMPUTING

[10] CORRELATION OF EXPERIMENTAL RATE CONSTANTS OF HYDROGEN EXCHANGE REACTIONS WITH A THEORETICAL H3 POTENTIAL SURFACE USING TRANSITION-STATE THEORY [J].

SHAVITT, I .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (09) :4048-&

← 1 2 →