BASIS SET DEPENDENCE OF AB-INITIO GEOMETRY PREDICTIONS FOR AB4 MOLECULES

被引：22

作者：

UNGEMACH, SR

SCHAEFER, HF

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

[2] UNIV CALIF LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720

来源：

CHEMICAL PHYSICS LETTERS | 1976年 / 38卷 / 03期

关键词：

D O I：

10.1016/0009-2614(76)80004-8

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：407 / 409

页数：3

共 17 条

[1] FL-19 NUCLEAR MAGNETIC-RESONANCE STUDY OF CHLORINE FLUORIDE CATIONS [J].

CHRISTE, KO ;

HON, JF ;

PILIPOVI.D .

INORGANIC CHEMISTRY, 1973, 12 (01) :84-89

[2] ON COMPLEX FORMATION OF CHLORINE PENTAFLUORIDE WITH LEWIS ACIDS AND BASES [J].

CHRISTE, KO ;

PILIPOVI.D .

INORGANIC CHEMISTRY, 1969, 8 (02) :391-&

[3] HALOGEN PENTAFLUORIDE - LEWIS ACID ADDUCTS [J].

CHRISTE, KO ;

SAWODNY, W .

INORGANIC CHEMISTRY, 1973, 12 (12) :2879-2886

[4] CHEMICAL BONDS INVOLVING D-ORBITALS .1. [J].

CRAIG, DP ;

MACCOLL, A ;

NYHOLM, RS ;

ORGEL, LE ;

SUTTON, LE .

JOURNAL OF THE CHEMICAL SOCIETY, 1954, (JAN) :332-353

[5] Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms [J].

Dunning, T. H., Jr. .

CHEMICAL PHYSICS LETTERS, 1970, 7 (04) :423-427

[6] STRUCTURE OF TETRACOORDINATED SULFUR-COMPOUNDS - MODEL CALCULATIONS OF SH-4 AND F-2 H-2 [J].

GLEITER, R ;

VEILLARD, A .

CHEMICAL PHYSICS LETTERS, 1976, 37 (01) :33-39

[7] AB-INITIO MOLECULAR-ORBITAL STUDY OF GEOMETRY OF INTERHALOGENS [J].

GUEST, MF ;

HALL, MB ;

HILLIER, IH .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1973, 69 (12) :1829-1834

[8] CHEMISTRY OF HYPERVALENT MOLECULES [J].

MUSHER, JI .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1969, 8 (01) :54-&

[9]

Pople JA, 1976, MODERN THEORETICAL C

[10] THEORETICAL PREDICTIONS OF MOLECULAR-STRUCTURE OF SULFUR TETRAFLUORIDE [J].

RADOM, L ;

SCHAEFER, HF .

AUSTRALIAN JOURNAL OF CHEMISTRY, 1975, 28 (09) :2069-2072

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