COMPARISON OF CLOSE COUPLING AND QUASI-CLASSICAL TRAJECTORY CALCULATIONS FOR ROTATIONAL ENERGY-TRANSFER IN THE COLLISION OF 2 HF MOLECULES ON A REALISTIC POTENTIAL-ENERGY SURFACE

被引：13

作者：

SCHWENKE, DW

TRUHLAR, DG

COLTRIN, ME

机构：

[1] UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455

[2] SANDIA NATL LABS,ALBUQUERQUE,NM 87185

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 87卷 / 02期

关键词：

D O I：

10.1063/1.453253

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：983 / 992

页数：10

共 17 条

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ALEXANDER, MH ;

DEPRISTO, AE .

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[2]

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[3] CROSS-CORRELATION TRAJECTORY STUDY OF V-V ENERGY-TRANSFER IN HF-HF AND DF-DF [J].

COLTRIN, ME ;

KOSZYKOWSKI, ML ;

MARCUS, RA .

JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (08) :3643-3652

[4]

GOLDSTEIN H, 1950, CLASSICAL MECHANICS, P271

[5]

GORDON MK, SAND750211 SAND LAB

[6]

PATTENGILL MD, 1979, ATOM MOL COLLISION T, P359

[7]

Porter R. N., 1976, DYNAMICS MOL COLLI B, P1

[8] GLOBAL POTENTIAL-ENERGY HYPERSURFACE FOR DYNAMIC STUDIES OF ENERGY-TRANSFER IN HF-HF COLLISIONS [J].

REDMON, MJ ;

BINKLEY, JS .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (02) :969-982

[9] CONVERGED CLOSE COUPLING CALCULATIONS FOR V-V ENERGY-TRANSFER - 2HF(V=1)-]HF(V=2)+HF(V=0) [J].

SCHWENKE, DW ;

TRUHLAR, DG .

THEORETICA CHIMICA ACTA, 1986, 69 (02) :175-178

[10]

SCHWENKE DW, 1986, SUPERCOMPUTER SIMULA, P165

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