Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN-HNC system

Tanja Van Mourik, Gregory J. Harris, Oleg L. Polyansky, Jonathan Tennyson, A. Császár, Peter J. Knowles

Research output: Contribution to journalArticle

91 Citations (Scopus)

Abstract

New ab initio (semi)global potential energy and dipole moment surfaces for the HCN-HNC system were obtained based on cc-pCVQZ CCSD(T) electronic structure calculations. In general, the results not only combine results from calculations performed at a number of different levels but also include consideration of electronic relativistic effects and a simple adiabatic correction to the Born-Oppenheimer approximation.

Original languageEnglish
Pages (from-to)3706-3718
Number of pages13
JournalThe Journal of Chemical Physics
Volume115
Issue number8
DOIs
Publication statusPublished - Aug 22 2001

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dipoles
Born approximation
Born-Oppenheimer approximation
Dipole moment
relativistic effects
Potential energy
Electronic structure
dipole moments
potential energy
electronic structure
moments
electronics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN-HNC system. / Van Mourik, Tanja; Harris, Gregory J.; Polyansky, Oleg L.; Tennyson, Jonathan; Császár, A.; Knowles, Peter J.

In: The Journal of Chemical Physics, Vol. 115, No. 8, 22.08.2001, p. 3706-3718.

Research output: Contribution to journalArticle

Van Mourik, Tanja ; Harris, Gregory J. ; Polyansky, Oleg L. ; Tennyson, Jonathan ; Császár, A. ; Knowles, Peter J. / Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN-HNC system. In: The Journal of Chemical Physics. 2001 ; Vol. 115, No. 8. pp. 3706-3718.
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