SCF AND ELECTRON CORRELATION STUDIES ON STRUCTURES AND HARMONIC INPLANE FORCE-FIELDS OF ETHYLENE, TRANS-1,3-BUTADIENE, AND ALL-TRANS-1,3,5-HEXATRIENE

被引:64
作者
SZALAY, PG
KARPFEN, A
LISCHKA, H
机构
关键词
D O I
10.1063/1.452998
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 ;
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页码:3530 / 3538
页数:9
相关论文
共 51 条
[1]   THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].
AHLRICHS, R ;
SCHARF, P ;
EHRHARDT, C .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898
[2]   IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205 [J].
AHLRICHS, R ;
BOHM, HJ ;
EHRHARDT, C ;
SCHARF, P ;
SCHIFFER, H ;
LISCHKA, H ;
SCHINDLER, M .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) :200-208
[3]   AN MCSCF STUDY OF THE LOW-LYING STATES OF TRANS-BUTADIENE [J].
AOYAGI, M ;
OSAMURA, Y ;
IWATA, S .
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (03) :1140-1148
[4]   AN ABINITIO STUDY OF THE INPLANE HARMONIC FORCE-FIELDS AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS-1,3-BUTADIENE AND TRANS-1,3-BUTADIENE [J].
BOCK, CW ;
TRACHTMAN, M ;
GEORGE, P .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 84 (01) :243-255
[5]   A MOLECULAR-ORBITAL STUDY OF THE ROTATION ABOUT THE C-C BOND IN 1,3-BUTADIENE [J].
BOCK, CW ;
GEORGE, P ;
TRACHTMAN, M .
THEORETICA CHIMICA ACTA, 1984, 64 (04) :293-311
[6]   STRUCTURE AND VIBRATIONAL ASSIGNMENT OF GAUCHE-1,3-BUTADIENE [J].
BOCK, CW ;
PANCHENKO, YN ;
KRASNOSHCHIOKOV, SV ;
PUPYSHEV, VI .
JOURNAL OF MOLECULAR STRUCTURE, 1985, 129 (1-2) :57-67
[7]  
BOCK CW, 1984, J MOL STRUC-THEOCHEM, V109, P1
[8]  
BOCK CW, IN PRESS J MOL STRUC
[9]   ELECTRICAL-CONDUCTIVITY IN DOPED POLYACETYLENE [J].
CHIANG, CK ;
FINCHER, CR ;
PARK, YW ;
HEEGER, AJ ;
SHIRAKAWA, H ;
LOUIS, EJ ;
GAU, SC ;
MACDIARMID, AG .
PHYSICAL REVIEW LETTERS, 1977, 39 (17) :1098-1101
[10]  
Chien J. C. W., 1984, POLYACETYLENE CHEM P