CORRELATED ABINITIO HARMONIC FREQUENCIES AND INFRARED INTENSITIES FOR FURAN, PYRROLE, AND THIOPHENE

被引：87

作者：

SIMANDIRAS, ED ^{[1
]}

HANDY, NC ^{[1
]}

AMOS, RD ^{[1
]}

机构：

[1] UNIV CAMBRIDGE, CHEM LAB, LENSFIELD RD, CAMBRIDGE CB2 1EW, ENGLAND

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1988年 / 92卷 / 07期

关键词：

D O I：

10.1021/j100318a008

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：1739 / 1742

页数：4

共 27 条

[1] VIBRATIONAL FREQUENCIES AND INFRARED INTENSITIES FOR MALONALDEHYDE - A POST-HARTREE-FOCK THEORETICAL-STUDY
BINKLEY, JS
FRISCH, MJ
SCHAEFER, HF
[J]. CHEMICAL PHYSICS LETTERS, 1986, 126 (01) : 1 - 6
[2] 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 - +
[3] GENERALIZATION OF ANALYTIC ENERGY 3RD DERIVATIVES FOR THE RHF CLOSED-SHELL WAVE-FUNCTION - DERIVATIVE ENERGY AND INTEGRAL FORMALISMS AND THE PREDICTION OF VIBRATION-ROTATION INTERACTION CONSTANTS
GAW, JF
YAMAGUCHI, Y
SCHAEFER, HF
HANDY, NC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (09) : 5132 - 5142
[4] ANALYTIC 3RD DERIVATIVES FOR SELF-CONSISTENT-FIELD WAVE-FUNCTIONS
GAW, JF
YAMAGUCHI, Y
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12) : 6395 - 6396
[5] GONZALES CAA, 1986, SPECTROCHIM ACTA A, V42, P919
[6] MOLECULAR-STRUCTURES OF GAS-PHASE POLYATOMIC-MOLECULES DETERMINED BY SPECTROSCOPIC METHODS
HARMONY, MD
LAURIE, VW
KUCZKOWSKI, RL
SCHWENDEMAN, RH
RAMSAY, DA
LOVAS, FJ
LAFFERTY, WJ
MAKI, AG
[J]. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1979, 8 (03) : 619 - 721
[7] Hehre W. J., 1986, AB INITIO MOL ORBITA
[8] ABINITIO CALCULATIONS OF VIBRATIONAL-SPECTRA AND THEIR USE IN THE IDENTIFICATION OF UNUSUAL MOLECULES
HESS, BA
SCHAAD, LJ
CARSKY, P
ZAHRADNIK, R
[J]. CHEMICAL REVIEWS, 1986, 86 (04) : 709 - 730
[9] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &
[10] THE ANALYTIC EVALUATION OF ENERGY 1ST DERIVATIVES FOR 2-CONFIGURATION SELF-CONSISTENT-FIELD CONFIGURATION-INTERACTION (TCSCF-CL) WAVE-FUNCTIONS - APPLICATION TO OZONE AND ETHYLENE
LEE, TJ
ALLEN, WD
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (12) : 7062 - 7075

← 1 2 3 →