- Title
- Ab initio vibrational spectra and structure of the ground state of HeScH2+
- Creator
- Wilson, David J. D.; von Nagy-Felsobuki, E. I.
- Relation
- Molecular Physics Vol. 103, no. 4, p. 507-520
- Publisher
- Taylor & Francis
- Resource Type
- journal article
- Date
- 2005
- 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+.
- Subject
- electronic structure; polyatomic molecules; water vapor; stabilities; strengths; cations; Ne; Ar
- Identifier
- uon:653
- Identifier
- http://hdl.handle.net/1959.13/24535
- Identifier
- ISSN:1362-3028
- Language
- eng
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