THEORETICAL-STUDY OF SN2 REACTIONS - ABINITIO COMPUTATIONS ON HF AND CI LEVEL

被引：159

作者：

KEIL, F ^{[1
]}

AHLRICHS, R ^{[1
]}

机构：

[1] UNIV KARLSRUHE,INST PHYS CHEM,D-7500 KARLSRUHE,FED REP GER

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1976年 / 98卷 / 16期

关键词：

D O I：

10.1021/ja00432a017

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：4787 / 4793

页数：7

共 53 条

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[2]

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[5]

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[7] PNO-CI (PAIR NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .3. MOLECULES MGH2, ALH3, SIH4, PH3 (PLANAR AND PYRAMIDAL), H2S, HCL, AND AR ATOM [J].

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[8] METHODS FOR EFFICIENT EVALUATION OF INTEGRALS FOR GAUSSIAN TYPE BASIS SETS [J].

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[9] HYDROGEN-BOND STUDIES .71. AB-INITIO CALCULATION OF VIBRATIONAL STRUCTURE AND EQUILIBRIUM GEOMETRY IN HF-2 AND DF-2 [J].

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[10] INTERPRETATION OF CHARGE AND ENERGY CHANGES IN 2 NUCLEOPHILIC DISPLACEMENT REACTIONS [J].

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