CALCULATION OF PREDISSOCIATION RESONANCES FOR THE A2-SIGMA+ STATE OF HEH WITH THE COMPLEX COORDINATE METHOD IN A DIABATIC HAMILTONIAN REPRESENTATION

被引:15
作者
HONIGMANN, M
BUENKER, RJ
HIRSCH, G
SCHOTTKE, S
机构
[1] Bergische Universität, Gesamthochschule Wuppertal, Theoretische Chemie, Wuppertal, D-5600
关键词
D O I
10.1088/0953-4075/25/2/008
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The predissociation lifetimes of the lowest rovibrational levels of the A (7)SIGMA+ state of HeH are computed with the aid of a diabatic Hamiltonian representation obtained by means of a pointwise diagonalization of adiabatic c1 quadrupole moment matrices. Complex vibrational energy eigenvalues are computed employing the standard complex coordinate method and related variational principle in conjunction with the diabatic potential and coupling element curves. This procedure is marked by good convergence behaviour for the complex energy eigenvalues and yields lifetime values which are in good agreement with known experimental results for a series of HeH isotopomers without necessitating the computation of non-adiabatic nuclear kinetic energy matrix elements.
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收藏
页码:389 / 398
页数:10
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