Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10467
Title: MRCI Calculation, Scaling of the External Correlation, and Modeling of Potential Energy Curves for HCl and OCl
Authors: Peña-Gallego, A. 
Abreu, P. E. 
Varandas, A. J. C. 
Issue Date: 20-Jul-2000
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 104:26 (2000) 6241-6246
Abstract: The first lowest 2Π and 2Σ+ states of OCl, as well as the 1Σ+ and 3Σ+ states of HCl, have been calculated at the ab initio MRCI level, and modeled semiempirically using the extended Hartree−Fock approximate correlation energy method. Spectroscopic RKR data and accurate ab initio energies have been used to obtain the model parameters. The vibrational levels of those states have also been calculated, and found to be in good agreement with existing spectroscopic data for the ground electronic states of the title diatomic molecules.
URI: http://hdl.handle.net/10316/10467
ISSN: 1089-5639
DOI: 10.1021/jp994036t
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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