2ND ROW MOLECULAR-ORBITAL CALCULATIONS .3. SEMIEMPIRICAL CALCULATIONS OF GEOMETRIES

被引：26

作者：

MARSH, FJ ^{[1
]}

GORDON, MS ^{[1
]}

机构：

[1] N DAKOTA STATE UNIV,DEPT CHEM,FARGO,ND 58102

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1976年 / 31卷 / 02期

关键词：

D O I：

10.1016/0022-2860(76)80014-2

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：345 / 357

页数：13

共 11 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] INDO STUDY OF HYPERFINE COUPLING-CONSTANTS AND EQUILIBRIUM GEOMETRIES OF SOME TETRA-ATOMIC RADICALS [J].

BIDDLES, I ;

HUDSON, A .

MOLECULAR PHYSICS, 1973, 25 (03) :707-712

[3] 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

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

GORDON, MS ;

POPLE, JA .

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

[5] 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

[6] APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .5. INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP [J].

POPLE, JA ;

BEVERIDGE, DL ;

DOBOSH, PA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (06) :2026-+

[7] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .3. CNDO RESULTS FOR AB2 AND AB3 SYSTEMS [J].

POPLE, JA ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) :3289-&

[8] CNDO MOLECULAR-ORBITAL CALCULATIONS - INVARIANCE OF METHODS FOR SECOND ROW ELEMENTS [J].

SABIN, JR ;

SANTRY, DP ;

WEISS, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (19) :6651-&

[9] COMPLETE NEGLECT OF DIFFERENTIAL OVERLAP CALCULATIONS ON 2ND-ROW MOLECULES [J].

SANTRY, DP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1968, 90 (13) :3309-&

[10] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .4. CALCULATIONS ON MOLECULES INCLUDING ELEMENTS SODIUM THROUGH CHLORINE [J].

SANTRY, DP ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (01) :158-&

← 1 2 →