AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .4. A STUDY OF MOLECULES BEH2, BE2H4 AND BE3H6

被引:53
|
作者
AHLRICHS, R
机构
来源
THEORETICA CHIMICA ACTA | 1970年 / 17卷 / 05期
关键词
D O I
10.1007/BF00528570
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:348 / &
相关论文
共 50 条
  • [31] Changes in the Geometries of C2H2 and C2H4 on Coordination to CuCl Revealed by Broadband Rotational Spectroscopy and ab-Initio Calculations
    Stephens, Susanna L.
    Bittner, Dror M.
    Mikhailov, Victor A.
    Mizukami, Wataru
    Tew, David P.
    Walker, Nicholas R.
    Legon, Anthony C.
    INORGANIC CHEMISTRY, 2014, 53 (19) : 10722 - 10730
  • [32] Adsorption of C2H2 and C2H4 on Pt-decorated graphene nanostructure: Ab-initio study
    Rad, Ali Shokuhi
    SYNTHETIC METALS, 2016, 211 : 115 - 120
  • [33] Ab initio study of structures and energies of Al2H4 and Al2H4-
    Tian, SX
    THEORETICAL CHEMISTRY ACCOUNTS, 2006, 115 (04) : 291 - 297
  • [34] Ab initio study of structures and energies of Al2H4 and Al2H4−
    Shan Xi Tian
    Theoretical Chemistry Accounts, 2006, 115 : 291 - 297
  • [35] Ab initio study of H2SO4 rotamers
    Havey, DK
    Feierabend, KJ
    Vaida, V
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 680 (1-3): : 243 - 247
  • [36] AB-INITIO STUDY OF THE GAS-PHASE EQUILIBRIUM BETWEEN (H2O)4 AND (H2O)8
    FERRARI, AM
    GARRONE, E
    UGLIENGO, P
    CHEMICAL PHYSICS LETTERS, 1993, 212 (06) : 644 - 648
  • [37] Accurate ab initio calculations on the rate constants of the hydrogen abstraction reaction C2H3+H2 → H+C2H4
    Li, QS
    Lü, RH
    Wang, CY
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 668 : 35 - 39
  • [38] An ab initio study of H+C2H6 and CH3+C2H6
    Zalar, MM
    Ewing, DW
    Manka, MJ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998, 215 : U161 - U161
  • [39] Ab-initio molecular orbital studies on the structural isomers of C3Si2H4
    Jemmis, ED
    Saradha, R
    Saieswari, A
    Jayasree, EG
    INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 2003, 42 (09): : 2382 - 2391
  • [40] A study of the reactions CH4+OH→CH3+H2O and C2H6+OH→C2H5+H2O by ab initio and DFT calculations
    Bahri, M
    Jaïdane, N
    Ben Lakhdar, Z
    Flament, JP
    JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1999, 96 (04) : 634 - 646