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

Hua Gen Yu; Trevor J. Sears; James T. Muckerman

doi:10.1080/00268970500224689

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

Hua Gen Yu, Trevor J. Sears, James T. Muckerman

Brookhaven National Laboratory

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	47-53
Number of pages	7
Journal	Molecular Physics
Volume	104
Issue number	1
DOIs	https://doi.org/10.1080/00268970500224689
Publication status	Published - Jan 10 2006

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "Potential energy surfaces and vibrational energy levels of DCCl and HCCl in three low-lying states",

abstract = "We present ab initio multireference configuration interaction (MRCI) calculations for the potential energy surfaces of HCCl in its three low-lying electronic states ({\~X}1 A′, {\~a}3A″ and {\~A}1 A″), and for the spin-orbit coupling between the {\~X} 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 {\~X} and {\~a} states.",

author = "Yu, {Hua Gen} and Sears, {Trevor J.} and Muckerman, {James T.}",

note = "Funding Information: This manuscript has been authored by Brookhaven Science Associates, LLC under Contract No. DE-AC02-98CH10886 with the US Department of Energy. The United States Government retains, and the publisher, by accepting the article for publication, acknowledges, a world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for the United States Government purposes. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.",

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N2 - 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.

AB - 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.

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

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