Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/24535

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Title
Ab initio vibrational spectra and structure of the ground state of HeScH2+
Author/Creator
Wilson, David J. D.;  von Nagy-Felsobuki, E. I.
Description
Potential energy and dipole moment surfaces of the (1)A' ground state of HeScH2+ have been calculated using both the internally contracted single and double excitation multireference configuration interaction and the coupled- cluster singles and doubles augmented by a perturbative treatment of triple excitations levels of theory. Analytical functions have been fitted to the discrete surfaces employing a multidimensional least squares approach. These analytical functions have subsequently been embedded within a rectilinear normal- coordinate vibrational Hamiltonian in order to calculate vibrational states and transition intensities for low- lying states of HeScH2+.
Relation
Molecular Physics Vol. 103, no. 4, p. 507-520
Date
2005
Publisher
Taylor & Francis
Keyword(s)
electronic structure;  polyatomic molecules;  water vapor;  stabilities;  strengths;  cations;  Ne;  Ar
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/24535
Identifier
ISSN:1362-3028
Language
eng
Reviewed
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Subject
"Molecular Physics"
 
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