EFFICIENT ABINITIO METHOD FOR COMPUTING INFRARED AND RAMAN INTENSITIES - APPLICATION TO ETHYLENE

被引：185

作者：

KOMORNICKI, A ^{[1
]}

MCIVER, JW ^{[1
]}

机构：

[1] SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 70卷 / 04期

关键词：

D O I：

10.1063/1.437627

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：

[No abstract available]

引用

页码：2014 / 2016

页数：3

共 23 条

[1] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .4. FORCE CONSTANTS OF PROPENE SCALED ON EXPERIMENTAL FREQUENCIES
BLOM, CE
ALTONA, C
[J]. MOLECULAR PHYSICS, 1977, 33 (03) : 875 - 885
[2] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .5. ETHENE - GENERAL VALENCE FORCE-FIELD SCALED ON HARMONIC AND ANHARMONIC DATA, IR AND RAMAN INTENSITIES
BLOM, CE
ALTONA, C
[J]. MOLECULAR PHYSICS, 1977, 34 (01) : 177 - 192
[3] POLARIZATION OF LASER LIGHT SCATTERED BY GASES
BRIDGE, NJ
BUCKINGHAM, AD
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1966, 295 (1442) : 334 - +
[4] ELECTRIC DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .I. THEORY FOR CLOSED-SHELL SYSTEMS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) : S034 - +
[5] INFRARED CRYSTAL SPECTRA OF C2H4, C2D4, AND AS-C2H2D2 AND GENERAL HARMONIC FORCE FIELD OF ETHYLENE
DUNCAN, JL
MCKEAN, DC
MALLINSON, PD
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1973, 45 (02) : 221 - 246
[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[7] VIBRATIONAL INTENSITIES .6. ETHYLENE AND ITS DEUTEROISOTOPES
GOLIKE, RC
MILLS, IM
PERSON, WB
CRAWFORD, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1956, 25 (06) : 1266 - 1275
[8] RAMAN-SPECTRA OF ASYMMETRIC TOP MOLECULES .1. PURE ROTATIONAL SPECTRUM OF ETHYLENE
HILLS, GW
JONES, WJ
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1975, 71 : 812 - &
[9] COMPARISON OF AB-INITIO, CNDO-2 AND EXPERIMENTAL DIPOLE-MOMENT DERIVATIVES FOR C2 HYDROCARBONS AND FORMALDEHYDE
JALSOVSZKY, G
PULAY, P
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1975, 26 (02) : 277 - 287
[10] EFFICIENT DETERMINATION AND CHARACTERIZATION OF TRANSITION-STATES USING ABINITIO METHODS
KOMORNICKI, A
ISHIDA, K
MOROKUMA, K
DITCHFIELD, R
CONRAD, M
[J]. CHEMICAL PHYSICS LETTERS, 1977, 45 (03) : 595 - 602

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