GEOMETRIES AND ENERGIES OF GEHN AND GEH1-4+

被引:39
作者
DAS, KK
BALASUBRAMANIAN, K
机构
[1] Department of Chemistry, Arizona State University, Tempe
关键词
D O I
10.1063/1.459585
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
Complete active space MCSCF (multiconfiguration self-consistent field) (CASSCF) followed by second-order configuration interaction (SOCI) and multireference singles and doubles CI (MRSDCI) are carried out on the ground states of GeHn and GeHn+ (n = 1-4). The equilibrium geometries of these species, adiabatic ionization potentials, and stepwise bond energies [De (Hn-1Ge-H) and D e(Hn-1 Ge+-H)] are calculated. The ground sate of GeH4+ is a Jahn-Teller distorted 2A 1 (C2v) state with a GeH2+ ·H2 complex structure. The adiabatic ionization potentials (IPS) of GeHn exhibit even-odd alternation. GeH4 is the most stable among the neutral GeHn species while GeH3 + is the most stable of the GeHn+. © 1990 American Institute of Physics.
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页码:5883 / 5889
页数:7
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