VIBRATIONAL-SPECTRA OF METHYLSTANNANE - A MOLECULAR-FORCE FIELD AND DIPOLE-MOMENT DERIVATIVES FROM ABINITIO 2ND-ORDER MOLLER-PLESSET CALCULATIONS

被引：7

作者：

POUCHAN, C

LESPES, G

DARGELOS, A

机构：

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1988年 / 92卷 / 01期

关键词：

D O I：

10.1021/j100312a010

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：28 / 33

页数：6

共 36 条

[1]

ALMLOF J, 1986, GEOMETRICAL DERIVATI

[2] NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J].

BARTHELAT, JC ;

DURAND, P ;

SERAFINI, A .

MOLECULAR PHYSICS, 1977, 33 (01) :159-180

[3] ANALYTICAL RELATIVISTIC SELF-CONSISTENT-FIELD CALCULATIONS FOR ATOMS [J].

BARTHELAT, JC ;

PELISSIER, M ;

DURAND, P .

PHYSICAL REVIEW A, 1980, 21 (06) :1773-1785

[4] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J].

BLOM, CE ;

ALTONA, C .

MOLECULAR PHYSICS, 1976, 31 (05) :1377-1391

[5] AN ABINITIO CALCULATION OF THE FREQUENCIES AND IR INTENSITIES OF THE STRETCHING VIBRATIONS OF HN-2+ [J].

BOTSCHWINA, P .

CHEMICAL PHYSICS LETTERS, 1984, 107 (06) :535-541

[6] THE EMPIRICAL GENERAL HARMONIC FORCE-FIELD OF ETHANE [J].

DUNCAN, JL ;

KELLY, RA ;

NIVELLINI, GD ;

TULLINI, F .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1983, 98 (01) :87-110

[7]

Dunning Jr T. H., 1977, MODERN THEORETICAL C, V2

[8] SYSTEMATIC GVB STUDY OF HARMONIC VIBRATIONAL FREQUENCIES AND DIPOLE-MOMENT DERIVATIVES - THE VINYL RADICAL C2H3 AND OTHER SIMPLE MOLECULES [J].

DUPUIS, M ;

WENDOLOSKI, JJ .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (11) :5696-5702

[9] MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES [J].

DUPUIS, M ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) :3998-4004

[10] THEORETICAL METHOD TO DETERMINE ATOMIC PSEUDOPOTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS OF MOLECULES AND SOLIDS [J].

DURAND, P ;

BARTHELAT, JC .

THEORETICA CHIMICA ACTA, 1975, 38 (04) :283-302

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