Journal of the Serbian Chemical Society 2013 Volume 78, Issue 7, Pages: 973-986
https://doi.org/10.2298/JSC121115128S
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Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion
Stojanović Ljiljana 
(Faculty of Physical Chemistry, Belgrade)
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 X2Π state of Σ, Π, Δ, and Φ 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 X2Π and 12Σ+
electronic states. Results were compared to available experimental and
theoretical data.
Keywords: excited states, Renner-Teller effect, phosphaethyne cation
Projekat Ministarstva nauke Republike Srbije, br. 172040