Theoretical calculation about the valence and rydberg excited states of hydrogen cyanide

The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space self‐consistent field and completed active space second order perturbation methods with the atomic natural orbital (ANO‐L) basis set. Through calculations of vertical excitation energies,...

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Bibliographic Details
Published in:Journal of computational chemistry 2012-02, Vol.33 (5), p.484-489
Main Authors: Li, Bu-Tong, Li, Lu-Lin, Wu, Hai-Shun
Format: Article
Language:English
Subjects:
excited states
HCN
Rydberg states
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Summary:The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space self‐consistent field and completed active space second order perturbation methods with the atomic natural orbital (ANO‐L) basis set. Through calculations of vertical excitation energies, we have probed the transitions from ground state to valence excited states, and further extensions to the Rydberg states are achieved by adding 1s1p1d Rydberg orbitals into the ANO‐L basis set. Four singlet and nine triplet excited states have been optimized. The computed adiabatic energies and the vertical transition energies agree well with the available experimental data and the inconsistencies with the available theoretical reports are discussed in detail. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.21991