EXPANSION OF EXCHANGE KERNELS FOR REACTIVE SCATTERING

被引：18

作者：

ADAMS, JE

MILLER, WH

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DEPT CHEM,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1979年 / 83卷 / 11期

关键词：

D O I：

10.1021/j100474a028

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：

Two methods of treating the exchange kernel appearing in Miller's formulation of reactive scattering are investigated, with the most promising being an improvement of the separable expansion used previously. On the basis of results for the collinear H + H2 reaction, it appears that calculations within this formalism can be tractable for more general bimolecular reactions. © 1979 American Chemical Society.

引用

页码：1505 / 1508

页数：4

共 7 条

[1] CHILD MS, 1974, MOL COLLISION THEORY, P40
[2] EXACT QUANTUM-MECHANICAL REACTION PROBABILITIES FOR COLLINEAR H+ H2 REACTION ON A PORTER-KARPLUS POTENTIAL-ENERGY SURFACE
DUFF, JW
TRUHLAR, DG
[J]. CHEMICAL PHYSICS LETTERS, 1973, 23 (03) : 327 - 330
[3] QUANTUM-MECHANICAL REACTIVE SCATTERING VIA EXCHANGE KERNELS - APPLICATION TO COLLINEAR H+H2 REACTION
GARRETT, BC
MILLER, WH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) : 4051 - 4055
[4] COUPLED EQUATIONS AND MINIMUM PRINCIPLE FOR COLLISIONS OF AN ATOM AND A DIATOMIC MOLECULE INCLUDING REARRANGEMENTS
MILLER, WH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (01) : 407 - &
[5] POTENTIAL ENERGY SURFACE FOR H3
PORTER, RN
KARPLUS, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (04) : 1105 - &
[6] SCHIFF LI, 1968, QUANTUM MECHANICS, P71
[7] WHITTAKER ET, 1973, MODERN ANAL, P19

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