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
    ALMENNINGEN, A
    BASTIANSEN, O
    TRAETTEBERG, M
    [J]. 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
    BOCK, CW
    PANCHENKO, YN
    KRASNOSHCHIOKOV, SV
    AROCA, R
    [J]. 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
    BOCK, CW
    GEORGE, P
    TRACHTMAN, M
    [J]. THEORETICA CHIMICA ACTA, 1984, 64 (04): : 293 - 311
  • [5] STRUCTURE AND VIBRATIONAL ASSIGNMENT OF GAUCHE-1,3-BUTADIENE
    BOCK, CW
    PANCHENKO, YN
    KRASNOSHCHIOKOV, SV
    PUPYSHEV, VI
    [J]. JOURNAL OF MOLECULAR STRUCTURE, 1985, 129 (1-2) : 57 - 67
  • [6] COMPARISON BETWEEN THE S-CIS AND GAUCHE CONFORMERS OF 1,3-BUTADIENE
    BREULET, J
    LEE, TJ
    SCHAEFER, HF
    [J]. 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
    CAMINATI, W
    GRASSI, G
    BAUDER, A
    [J]. CHEMICAL PHYSICS LETTERS, 1988, 148 (01) : 13 - 16
  • [8] DETERMINATION OF TORSIONAL POTENTIAL FUNCTION OF 1,3-BUTADIENE
    CARREIRA, LA
    [J]. 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