Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion | Zendy

Ljiljana Stojanović | Zendy

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Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion

Author(s) -

Ljiljana Stojanović

Publication year - 2012

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc121115128s

Subject(s) - ab initio , vibronic coupling , excited state , multireference configuration interaction , atomic physics , vibronic spectroscopy , ion , chemistry , potential energy , configuration interaction , ab initio quantum chemistry methods , ground state , wave function , electronic structure , physics , computational chemistry , organic chemistry , molecule

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. [Projekat Ministarstva nauke Republike Srbije, br. 172040

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