The unimolecular dissociation of HCO. IV. Variational calculation of Siegert states

被引：21

作者：

Keller, HM ^{[1
]}

Schinke, R ^{[1
]}

机构：

[1] Max Planck Inst Stromungsforsch, D-37073 Gottingen, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 20期

关键词：

D O I：

10.1063/1.478862

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：

We present a new variational method for calculating complex resonance (Siegert) states in unimolecular dissociation reactions. The approach is based on the log-derivative version of the Kohn variational principle. The basic matrix equations can be formulated in terms of scattering-wave boundary conditions yielding the resonance states as homogeneous solutions for singular energies. Thus, the resonance positions and widths can be calculated directly without employing an artificial absorbing potential. This method is applied to the photodissociation of HCO and DCO and the results are compared to the resonance parameters obtained from absorption-type spectra. (C) 1999 American Institute of Physics. [S0021-9606(99)00920-4].

引用

页码：9887 / 9897

页数：11

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