Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion
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Published:2013
Issue:7
Volume:78
Page:973-986
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ISSN:0352-5139
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Container-title:Journal of the Serbian Chemical Society
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language:en
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Short-container-title:JSCS
Author:
Stojanovic Ljiljana1ORCID
Affiliation:
1. Faculty of Physical Chemistry, Belgrade
Abstract
The ground and low-lying excited doublet electronic states of the HCP+ ion
were studied by means of multireference configuration interaction method.
Vibronic energy levels of the X2? state of ?, ?, ?, and ? symmetry, up to the
2500 cm-1, have been calculated variationally, employing previously developed
ab initio methods which take into account vibronic and spin-orbit
interactions. Obtained vibronic wave functions were used to estimate
transition moments between vibronic energy levels of the X2? and 12?+
electronic states. Results were compared to available experimental and
theoretical data.
Funder
Ministry of Education, Science and Technological Development of the Republic of Serbia
Publisher
National Library of Serbia
Subject
General Chemistry