Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺ | NOVA. The University of Newcastle's Digital Repository

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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/808037

Title: Ab initio vibrational spectrum of (²Σ⁺) He-MgH²⁺
Author/Creator: Page, Alister J.; von Nagy-Felsobuki, Ellak I.
Institution: The University of Newcastle. Faculty of Science & Information Technology, School of Environmental and Life Sciences
Description: The vibrational spectrum and structure of (²Σ⁺)He–MgH²⁺ has been investigated using relativistically-corrected UCCSD(T). Vibrational wave functions for low-lying l = 0 states were obtained numerically using a w co-ordinate Eckart–Watson vibrational Hamiltonian, in conjunction with an embedded analytical UCCSD(T) potential. For the ground vibrational state, vibration-averaged Mg–H and Mg–He bond lengths differ by −33 and 53 ma₀ from those corresponding to the ab initio potential surface minimum. Vibration transition moment integrals and associated radiative properties of (²Σ⁺)He-MgH²⁺ have been calculated using an adapted quadrature scheme, in conjunction with an embedded analytical UCCSD(T) dipole moment function.
Relation: Chemical Physics Letters Vol. 468, Issue 4-6, p. 299-306
Publisher Link: http://dx.doi.org/10.1016/j.cplett.2008.12.024
Date: 2009
Publisher: Elsevier
Keyword(s): vibrational spectrum; vibrational Hamiltonian; potential energy surfaces; molecular orbital calculations
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/808037
Identifier: ISSN:0009-2614

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