ISSN:
1434-6079
Keywords:
PACS. 33.80.Gj Diffuse spectra; predissociation, photodissociation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract: A multi reference internally contracted configuration interaction (MRCI) method is used to generate the potential energy function (PEF) of the excited electronic state of HCN molecule. The analytic representation of the PEF is employed to calculate complex eigenvalues (resonance positions and widths) by a discrete variable representation (DVR) of the Hamiltonian for the non-rotating (J =0) molecule. The computational method used is a variant of the filter-diagonalization technique based on a recursive polynomial expansion of the absorbing-boundary-conditions (ABC) Green operator. Reasonable agreement with existing experimental data is found.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100530050543
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