The potential energy surface and near-dissociation states of He-H2+

被引:47
作者
Meuwly, M [1 ]
Hutson, JM [1 ]
机构
[1] Univ Durham, Dept Chem, Durham DH1 3LE, England
关键词
D O I
10.1063/1.478208
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
The potential energy surface for the ground state of He-H-2(+) is calculated using ab initio QCISD(T) calculations and a correlation-consistent basis set. The geometries chosen include all combinations of 21 intermolecular distances R, three H-H distances r, and seven Jacobi angles theta. The final potential is fitted to a functional form that incorporates the correct long-range behavior. Close-coupling calculations of both low-lying and near-dissociation vibration-rotation states are carried out. The results are expected to be of assistance in assigning the microwave spectra of He-H-2(+) in near-dissociation states [Carrington et al., Chem. Phys. Lett. 260, 395 (1996)]. (C) 1999 American Institute of Physics. [S0021-9606(99)01505-6].
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页码:3418 / 3427
页数:10
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