SPLINE INTERPOLATION OF POTENTIAL-ENERGY DATA

被引：12

作者：

GRAY, SK

WRIGHT, JS

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1978年 / 68卷 / 04期

关键词：

D O I：

10.1063/1.435883

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：2002 / 2004

页数：3

共 12 条

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HABER, K ;

SCHAEFER, HF ;

BENDER, CF .

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[2]

CHAPUISAT X, 1976, TOP CURR CHEM, V68, P1

[3] SPLINE-FITTED POTENTIAL SURFACE FOR BENT TRIATOMIC-MOLECULES [J].

GRAY, SK ;

WRIGHT, JS .

CHEMICAL PHYSICS LETTERS, 1977, 48 (01) :155-157

[4] USE OF METHOD OF DIATOMICS-IN-MOLECULES IN FITTING AB-INITIO POTENTIAL SURFACES - SYSTEM HEH2+ [J].

KUNTZ, PJ .

CHEMICAL PHYSICS LETTERS, 1972, 16 (03) :581-&

[5] 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

[6] DYNAMICS OF MOLECULAR AND ATOMIC MECHANISMS FOR HYDROGEN-IODINE EXCHANGE-REACTION [J].

RAFF, LM ;

SIMS, LB ;

THOMPSON, DL ;

PORTER, RN .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (12) :5998-+

[7] INELASTIC-SCATTERING CALCULATIONS IN POLYATOMIC SYSTEMS USING AN ABINITIO INTERMOLECULAR POTENTIAL-ENERGY SURFACE - CO2STAR(0,0,1,0)+H2(D2)-]CO2(0,0,0,0)+(H2D2) SYSTEMS [J].

SATHYAMURTHY, N ;

RAFF, LM .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (05) :2191-2211

[8] REACTIVE SCATTERING CALCULATIONS ON A SPLINEFITTED AB-INITIO SURFACE - HE+H-+(2)(V=O,1,2)-]HEH-++H REACTION [J].

SATHYAMURTHY, N ;

RANGARAJAN, R ;

RAFF, LM .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (11) :4606-4611

[9] 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

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

SATHYAMURTHY, N ;

RAFF, LM .

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

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