THEORETICAL INVESTIGATION OF WEAKLY-BOUND COMPLEXES OF B WITH H-2

被引：46
作者：
ALEXANDER, MH
YANG, MB
机构：
[1] Department of Chemistry and Biochemistry, University of Maryland, College Park
来源：
JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 18期
关键词：
D O I：
10.1063/1.470213
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：
Continuing an earlier study [M. H. Alexander, J. Chem. Phys. 99, 6014 (1993)] of the B(P-2)... H-2 complex, we report here a further investigation into the adiabatic-->diabatic transformation for this system, characterized by three potential energy surfaces (PES's) which become asymptotically degenerate. The diabatic PES's are used to determine the energies of the lowest bend-stretch levels of complexes of B(P-2) with either o- or pH(2). The predicted dissociation energies (D-0) are 27.9 and 38.6 cm(-1) for the complexes with pH(2) and oH(2), respectively, and 37.3 and 48.5 cm for the complexes with oD(2) and pD(2), respectively. The motion of the oH(2) moiety within the cluster cannot be described accurately using a single electronic potential energy surface. In addition, new ab initio calculations are reported for the complex of H-2 With B in its first electronic excited state (...2s(2)3s). The PES for this B(S-2)... H-2 complex is repulsive and nonreactive, at least in the region sampled by vertical electronic excitation of the B(P-2)... H-2 complex. (C) 1995 American Institute of Physics.
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页码：7956 / 7965
页数：10
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