2ND-ROW MOLECULAR-ORBITAL CALCULATIONS .5. MINIMAL BASIS INDO FOR NA-CL

被引：67

作者：

GORDON, MS

BJORKE, MD

MARSH, FJ

KORTH, MS

机构：

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1978年 / 100卷 / 09期

关键词：

D O I：

10.1021/ja00477a017

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：2670 / 2678

页数：9

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共 20 条

[1] APPLICATIONS OF INDO METHOD TO SOME RADICALS CONTAINING SECOND ROW ELEMENTS [J].

BENSON, HG ;

HUDSON, A .

THEORETICA CHIMICA ACTA, 1971, 23 (03) :259-&

[2] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .17. GEOMETRIES AND BINDING-ENERGIES OF 2ND-ROW MOLECULES - COMPARISON OF 3 BASIS SETS [J].

COLLINS, JB ;

SCHLEYER, PV ;

BINKLEY, JS ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (12) :5142-5151

[3]

DYATKINA ME, 1973, ZH STRUKT KHIM, V14, P173

[4] LOCALIZED CHARGE DISTRIBUTIONS .1. GENERAL THEORY, ENERGY PARTITIONING, AND INTERNAL ROTATION BARRIER IN ETHANE [J].

ENGLAND, W ;

GORDON, MS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (19) :4649-&

[5] DEPENDENCE OF CH3SIH3 BARRIER TO INTERNAL-ROTATION ON VIBRATIONAL COORDINATES - TESTING OF MODELS AND EFFECT OF VIBRATIONS ON OBSERVED BARRIER HEIGHT [J].

EWIG, CS ;

PALKE, WE ;

KIRTMAN, B .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2749-2758

[6] SECOND ROW MOLECULAR-ORBITAL CALCULATIONS - GEOMETRIES, INTERNAL-ROTATION BARRIERS, AND DIPOLE-MOMENTS OF METHYLSILANE, DISILANE, METHYL MERCAPTAN, AND METHYLPHOSPHINE [J].

GORDON, MS ;

NEUBAUER, L .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (18) :5690-5693

[7] APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .6. INDO CALCULATED EQUILIBRIUM GEOMETRIES [J].

GORDON, MS ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (10) :4643-&

[8] 2ND-ROW MOLECULAR-ORBITAL CALCULATIONS .2. SEMIEMPIRICAL CALCULATIONS OF DIPOLE-MOMENTS [J].

GORDON, MS ;

RICHARDS, B ;

KORTH, M .

JOURNAL OF MOLECULAR STRUCTURE, 1975, 28 (02) :255-267

[9] ON THE NON-ORTHOGONALITY PROBLEM CONNECTED WITH THE USE OF ATOMIC WAVE FUNCTIONS IN THE THEORY OF MOLECULES AND CRYSTALS [J].

LOWDIN, PO .

JOURNAL OF CHEMICAL PHYSICS, 1950, 18 (03) :365-375

[10] 2ND ROW MOLECULAR-ORBITAL CALCULATIONS .3. SEMIEMPIRICAL CALCULATIONS OF GEOMETRIES [J].

MARSH, FJ ;

GORDON, MS .

JOURNAL OF MOLECULAR STRUCTURE, 1976, 31 (02) :345-357