FRAGMENTS IN MOLECULES - THE DECOMPOSITION OF REACTION SURFACES INTO DIABATIC COMPONENTS IN THE FRAMEWORK OF AN AB-INITIO CI APPROACH

被引：32

作者：

BERNARDI, F

ROBB, MA

机构：

[1] UNIV BOLOGNA,IST CHIM ORGAN,I-40100 BOLOGNA,ITALY

[2] UNIV LONDON QUEEN ELIZABETH COLL,DEPT CHEM,LONDON W8 7AH,ENGLAND

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1984年 / 106卷 / 01期

关键词：

D O I：

10.1021/ja00313a012

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：54 / 58

页数：5

共 15 条

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[7] ENERGY GRADIENT IN A MULTI-CONFIGURATIONAL SCF FORMALISM AND ITS APPLICATION TO GEOMETRY OPTIMIZATION OF TRIMETHYLENE DIRADICALS
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[8] ANALYTIC CONFIGURATION-INTERACTION (CL) GRADIENT TECHNIQUES FOR POTENTIAL-ENERGY HYPERSURFACES - A METHOD FOR OPENSHELL MOLECULAR WAVE-FUNCTIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06) : 2919 - 2922
[9] GENERALIZATION OF ANALYTIC CONFIGURATION-INTERACTION (CI) GRADIENT TECHNIQUES FOR POTENTIAL-ENERGY HYPERSURFACES, INCLUDING A SOLUTION TO THE COUPLED PERTURBED HARTREE-FOCK EQUATIONS FOR MULTICONFIGURATION SCF MOLECULAR WAVE-FUNCTIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (01) : 383 - 390
[10] OPTIMIZATION OF EQUILIBRIUM GEOMETRIES AND TRANSITION STRUCTURES
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[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (02) : 214 - 218

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