FORCE CONSTANTS FOR SYMMETRIC STRETCH MOTIONS OF ACETYLENE - ACCURATE ABINITIO CALCULATIONS

被引：21

作者：

BAGUS, PS ^{[1
]}

PACANSKY, J ^{[1
]}

WAHLGREN, U ^{[1
]}

机构：

[1] IBM CORP,RES LAB,SAN JOSE,CA 95193

来源：

JOURNAL OF CHEMICAL PHYSICS | 1977年 / 67卷 / 02期

关键词：

D O I：

10.1063/1.434864

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：618 / 623

页数：6

共 30 条

[1]

ALMLOF J, 1973, 2ND P SEM COMP PROBL, P14

[2] ACCURATE AB-INITIO CALCULATION OF BEH MOLECULE .1. X 2SIGMA+ AND A 2PI STATES [J].

BAGUS, PS ;

MOSER, CM ;

GOETHALS, P ;

VERHAEGEN, G .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (05) :1886-1897

[3]

BAGUS PS, 1972, SELECTED TOPICS MOL, P187

[4] SCF WAVEFUNCTIONS FOR NH3 MOLECULE . POTENTIAL-ENERGY SURFACE AND VIBRATIONAL FORCE CONSTANTS [J].

BODY, RG ;

MCCLURE, DS .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (11) :4916-&

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

CLEMENTI, E .

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

[6] STUDY OF ELECTRONIC-STRUCTURE OF MOLECULES .16. ANALYSIS OF FORMATION OF METHANE MOLECULE IN HARTREE-FOCK MODEL [J].

CLEMENTI, E ;

POPKIE, H .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (12) :4057-&

[7]

Cohen E. R., 1973, Journal of Physical and Chemical Reference Data, V2, P663, DOI 10.1063/1.3253130

[8] NEAR HARTREE-FOCK CALCULATIONS ON GROUND STATE OF WATER MOLECULE - ENERGIES, IONIZATION POTENTIALS, GEOMETRY, FORCE CONSTANTS, AND ONE-ELECTRON PROPERTIES [J].

DUNNING, TH ;

AUNG, S ;

PITZER, RM .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (12) :5044-+

[9] HIGH-RESOLUTION RAMAN SPECTRA OF ACETYLENE, ACETYLENE-D1, AND ACETYLENE-D2 [J].

FAST, H ;

WELSH, HL .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1972, 41 (01) :203-&

[10]

HURLEY AC, 1973, ADV QUANTUM CHEM, V7, P315

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