AB-INITIO CALCULATION OF FORCE CONSTANTS, VIBRATIONAL FREQUENCIES, AND EQUILIBRIUM GEOMETRY OF HCP

被引：0

作者：

BOTSCHWINA, P ^{[1
]}

PECUL, K ^{[1
]}

PREUSS, H ^{[1
]}

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,STUTTGART,FED REP GER

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 1975年 / 30卷 / 08期

关键词：

D O I：

暂无

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：1015 / 1017

页数：3

共 19 条

[1]

BOTSCHWINA P, 1974, THESIS U STUTTGART

[2]

Decius J. C., 1955, MOLECULAR VIBRATIONS

[3] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[4]

ELIASHEVICH M, 1940, CR HEBD ACAD SCI, V28, P605

[5] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[6] NEAR-HARTREE-FOCK CALCULATIONS OF FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES IN METHANE [J].

MEYER, W ;

PULAY, P .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2109-&

[7] HARTREE-FOCK CALCULATION OF HARMONIC FORCE CONSTANTS AND EQUILIBRIUM GEOMETRY OF FORMALDEHYDE [J].

MEYER, W ;

PULAY, P .

THEORETICA CHIMICA ACTA, 1974, 32 (03) :253-264

[8] AB-INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES .3. SECOND-ROW HYDRIDES [J].

PULAY, P .

MOLECULAR PHYSICS, 1971, 21 (02) :329-&

[9] AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].

PULAY, P .

MOLECULAR PHYSICS, 1969, 17 (02) :197-&

[10] AB-INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .2. FORCE CONSTANTS OF WATER [J].

PULAY, P .

MOLECULAR PHYSICS, 1970, 18 (04) :473-&

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