ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A new implementation of the complex coordinate method for calculation of molecular resonances and photoionization cross sections is presented. The method originates from the idea of analytic continuation of stabilization graphs, but instead all matrix elements are numerically continued. Exterior scaling is invoked in conjunction with the use of dilationally adapted basis sets. It is operationally equivalent to the bivariational method in the Feshbach-partitioned manifold of complex basis functions, but no complex integrals are calculated. Instead, the complex eigenvalue problem arises from the analytical continuation of the realvalued matrix elements pertinent to any atomic or molecular structure code in its standard (real) form. That includes the possibility of using numerical basis sets. Since the method does not require modification of existing numerical codes, it can serve as a complement to any large scale CI or MCSCF molecular structure calculation.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560310510
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