THE 2ND STABLE CONFORMER OF 1,3-BUTADIENE - GEOMETRY OPTIMIZATIONS WITH CONFIGURATION-INTERACTION AND COUPLED CLUSTER-METHODS

被引:46
作者
ALBERTS, IL
SCHAEFER, HF
机构
关键词
D O I
10.1016/0009-2614(89)85101-2
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
收藏
页码:375 / 382
页数:8
相关论文
共 34 条
[1]   AN ELECTRON DIFFRACTION REINVESTIGATION OF THE MOLECULAR STRUCTURE OF 1,3-BUTADIENE [J].
ALMENNINGEN, A ;
BASTIANSEN, O ;
TRAETTEBERG, M .
ACTA CHEMICA SCANDINAVICA, 1958, 12 (06) :1221-1225
[2]  
Bock C. W., 1989, J MOL STRUC-THEOCHEM, V187, P69
[3]   ABINITIO STRUCTURES AND VIBRATIONAL ANALYSIS OF THE ISOPRENE CONFORMERS [J].
BOCK, CW ;
PANCHENKO, YN ;
KRASNOSHCHIOKOV, SV ;
AROCA, R .
JOURNAL OF MOLECULAR STRUCTURE, 1987, 160 (3-4) :337-346
[4]   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
[5]   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
[6]   COMPARISON BETWEEN THE S-CIS AND GAUCHE CONFORMERS OF 1,3-BUTADIENE [J].
BREULET, J ;
LEE, TJ ;
SCHAEFER, HF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (21) :6250-6253
[7]   MICROWAVE FOURIER-TRANSFORM SPECTRUM OF S-TRANS-1,3-BUTADIENE-1,1-D2 [J].
CAMINATI, W ;
GRASSI, G ;
BAUDER, A .
CHEMICAL PHYSICS LETTERS, 1988, 148 (01) :13-16
[8]   DETERMINATION OF TORSIONAL POTENTIAL FUNCTION OF 1,3-BUTADIENE [J].
CARREIRA, LA .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (10) :3851-3854
[9]  
Davidson E.R., 1974, WORLD QUANTUM CHEM
[10]  
DEMARE GR, 1984, J MOL STRUC-THEOCHEM, V109, P103