DOUBLE ORBITAL EXPONENT SCF FUNCTIONS FOR H2O NH3 CH4

被引：11

作者：

GUIDOTTI, C

SALVETTI, O

机构：

[1] Istituto di Chimica Fisica, Universitá degli Studi di Pisa

来源：

THEORETICA CHIMICA ACTA | 1968年 / 10卷 / 05期

关键词：

D O I：

10.1007/BF00528776

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：

The results of an investigation on best double orbital exponents for Hydrogen in H2O, NH3, CH4 are reported. An error analysis for calculations with extended basis sets is presented. This analysis is based on the hypothesis that the errors on the integrals are small so that it is possible to use statistical methods. © 1968 Springer-Verlag.

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页码：454 / &

相关论文

共 11 条

[1] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES [J].

CLEMENTI, E .

IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) :2-&

[2] SIMPLE BASIS SET FOR MOLECULAR WAVE-FUNCTIONS CONTAINING 3RD-ROW ATOMS [J].

CLEMENTI, E ;

MATCHA, R ;

VEILLARD, A .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (05) :1865-&

[3]

KALDOR V, 1966, J CHEM PHYS, V45, P888

[4] SELF-CONSISTENT GROUP CALCULATIONS ON POLYATOMIC MOLECULES .2. HYBRIDIZATION AND OPTIMUM ORBITALS IN WATER [J].

KLESSINGER, M .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S117-+

[5]

MCLEAN AD, 1967, IBM J RES DEVELOP S, V11

[6] GAUSSIAN WAVEFUNCTIONS FOR 10-ELECTRON SYSTEMS .3. OH-,H2O,H3O+ [J].

MOSKOWITZ, JW ;

HARRISON, MC .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10P1) :3550-+

[7] CRITERIA FOR CONSTRUCTION OF GOOD SELF-CONSISTENT-FIELD MOLECULAR ORBITAL WAVE FUNCTIONS, AND SIGNIFICANCE OF LCAO-MO POPULATION ANALYSIS [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (12) :3428-&

[8] MOLECULAR SCF CALCULATIONS ON CH4 C2H2 C2H4 C2H6 BH3 B2H6 NH3 AND HCN [J].

PALKE, WE ;

LIPSCOMB, WN .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) :2384-&

[9] GAUSSIAN BASIS SCF CALCULATIONS FOR OH- H2O NH3 AND CH4 [J].

RITCHIE, CD ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) :564-&

[10] NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY [J].

ROOTHAAN, CCJ .

REVIEWS OF MODERN PHYSICS, 1951, 23 (02) :69-89