Potential energy surfaces and vibrational energy levels of DCCl and HCCl in three low-lying states

Hua Gen Yu, Trevor J. Sears, James Muckerman

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

We present ab initio multireference configuration interaction (MRCI) calculations for the potential energy surfaces of HCCl in its three low-lying electronic states (X̃1 A′, ã3A″ and Ã1 A″), and for the spin-orbit coupling between the X̃ and ã states. The two singlet states become a degenerate 1Δ state in collinear geometries. The potential energy surfaces are interpolated from 6075 MRCI energy points. The final surfaces are slightly adjusted using a coordinate and energy scaling approach. The resulting T e value is 2122.0 cm-1 for ã3 A″ and 12209.8 cm-1 for Ã1 A″. Vibrational energy levels of DCCl and HCCl are computed for the three states taking into account the Renner-Teller effect and the spin-orbit coupling. The calculated vibronic energy levels are in good agreement with the available experimental values. It is found that the spin-orbit effect is pronounced in the X̃ and ã states.

Original languageEnglish
Pages (from-to)47-53
Number of pages7
JournalMolecular Physics
Volume104
Issue number1
DOIs
Publication statusPublished - Jan 10 2006

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Potential energy surfaces
Orbit
Electron energy levels
Orbits
energy levels
potential energy
orbits
configuration interaction
Electronic states
scaling
Geometry
energy
geometry
electronics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Potential energy surfaces and vibrational energy levels of DCCl and HCCl in three low-lying states. / Yu, Hua Gen; Sears, Trevor J.; Muckerman, James.

In: Molecular Physics, Vol. 104, No. 1, 10.01.2006, p. 47-53.

Research output: Contribution to journalArticle

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abstract = "We present ab initio multireference configuration interaction (MRCI) calculations for the potential energy surfaces of HCCl in its three low-lying electronic states (X̃1 A′, {\~a}3A″ and {\~A}1 A″), and for the spin-orbit coupling between the X̃ and {\~a} states. The two singlet states become a degenerate 1Δ state in collinear geometries. The potential energy surfaces are interpolated from 6075 MRCI energy points. The final surfaces are slightly adjusted using a coordinate and energy scaling approach. The resulting T e value is 2122.0 cm-1 for {\~a}3 A″ and 12209.8 cm-1 for {\~A}1 A″. Vibrational energy levels of DCCl and HCCl are computed for the three states taking into account the Renner-Teller effect and the spin-orbit coupling. The calculated vibronic energy levels are in good agreement with the available experimental values. It is found that the spin-orbit effect is pronounced in the X̃ and {\~a} states.",
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