QUANTUM MECHANICAL CALCULATIONS ON BARRIERS TO INTERNAL ROTATION .2. BORAZANE MOLECULE BH3-NH3

被引：27

作者：

MOIREAU, MC

VEILLARD, A

机构：

来源：

THEORETICA CHIMICA ACTA | 1968年 / 11卷 / 04期

关键词：

D O I：

10.1007/BF00568790

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：344 / &

共 23 条

[1] MOLECULAR CHARGE DISTRIBUTIONS AND CHEMICAL BINDING [J].

BADER, RFW ;

HENNEKER, WH ;

CADE, PE .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (09) :3341-&

[2] BARRIER TO INTERNAL ROTATION IN ETHANE [J].

CLEMENTI, E ;

DAVIS, DR .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (07) :2593-+

[3]

Clementi E, 1967, J COMPUT PHYS, V2, P223

[4] ORIGIN OF ROTATIONAL BARRIERS .2. METHYLAMINE AND IMPROVED WAVEFUNCTIONS FOR HYDROGEN PEROXIDE [J].

FINK, WH ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2276-&

[5] INTERNAL ROTATION BARRIERS FOR HYDRAZINE AND HYDROXYLAMINE FROM AB INITIO LCAU-MO-SCF WAVEFUNCTIONS [J].

FINK, WH ;

PAN, DC ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (03) :895-&

[6] ORIGIN OF ROTATIONAL BARRIERS .I. MANY-ELECTRON MOLECULAR ORBITAL WAVEFUNCTIONS FOR ETHANE METHYL ALCOHOL AND HYDROGEN PEROXIDE [J].

FINK, WH ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2261-&

[7]

HUZINAGA S, 1966, J CHEM PHYS, V45, P2593

[8] SELF-CONSISTENT-FIELD WAVEFUNCTIONS AND COMPUTED POTENTIAL-ENERGY CURVES FOR NH3 AND NH MOLECULES IN 1-CENTER APPROXIMATION [J].

JOSHI, BD .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S040-+

[9] LCAO-SCF COMPUTATIONS FOR HYDROGEN PEROXIDE [J].

KALDOR, U ;

SHAVITT, I .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) :1823-&

[10] AN APPROACH TO INTERNAL ROTATION PROBLEM [J].

KARPLUS, M ;

PARR, RG .

JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (07) :1547-&

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