https://doi.org/10.1007/s100530050543
Vibrational resonances of non-rotating HCN in the excited Ã1A'' electronic state
1
Université Pierre et Marie Curie, Laboratoire de Dynamique des Ions,
Atomes et Molécules (ESA 7066 du CNRS) ,
75252 Paris Cedex 05, France
2
Institute of Physics, P.O. Box 57, 11001 Belgrade, Yugoslavia
3
Université de Marne-la-Vallée, Laboratoire de Chimie
Théorique, 93166 Noisy-le-Grand, France
Received:
27
July
1999
Revised:
18
October
1999
Published online: 15 May 2000
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.
PACS: 33.80.Gj – Diffuse spectra; predissociation, photodissociation
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000
