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A theory of autoionization lifetimes
Author(s) -
Nazaroff George V.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560060612
Subject(s) - autoionization , bound state , scattering , simple (philosophy) , fano plane , function (biology) , coupling (piping) , state (computer science) , matrix (chemical analysis) , statistical physics , configuration interaction , wave function , physics , basis (linear algebra) , upper and lower bounds , set (abstract data type) , quantum mechanics , chemistry , mathematics , mathematical analysis , excited state , computer science , algorithm , pure mathematics , philosophy , ion , engineering , biology , geometry , epistemology , chromatography , evolutionary biology , photoionization , mechanical engineering , ionization , programming language
A configuration interaction method is presented for calculating autoionization lifetimes. The problem is separated into a bound‐state part and a scattering part, and each part is carried out separately. The bound‐state part of the calculation is a straight‐forward matrix diagonalization over a discrete basis set. The scattering calculation involves a simple Kohn variational procedure. Most of the work is put into the bound‐state part of the calculation, and it is this part of the problem that contains most of the information about the interactions occurring in the system. The role of the scattering function is to insure the proper asymptotic form, and for this reason a simple scattering function is sufficient. The method is generally applicable to many‐electron systems and makes maximal use of the techniques developed for bound states. Our method is compared with the close coupling, the stabilization, and the Fano configuration interaction techniques and is shown to combine the strong points of each of them.