Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/33612

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Title
Ab initio rovibrational spectra of BeH²₂⁺ BeHD²⁺ and BeD²₂⁺
Author/Creator
Page, Alister J.;  von Nagy-Felsobuki, Ellak I.
Institution
The University of Newcastle. Faculty of Science & Information Technology, School of Mathematical and Physical Sciences
Description
An IC-MRCI ansatz has been used in conjunction with augmented quadruple-ζ basis sets to construct an 89-point potential energy surface of the ground electronic state of BeH²₂⁺. The equilibrium structure was predicted to be of C₂v symmetry, possessing Be–H bond lengths of 1.609Å and a H–Be–H bond angle of 29.4˚. A rational Padé analytical function was fitted to the discrete IC-MRCI grid yielding a (x²)½ value of 5.20 cm⁻¹. It was embedded in the t-coordinate Eckart–Watson Hamiltonian to calculate vibrational and rovibrational wave functions. For the vibrational ground state, the vibration-averaged bond lengths and angle were 1.647Å and 29.2˚, respectively. An embedded analytical IC-MRCI dipole moment function fitted to 73 discrete points was transformed to the space-fixed frame. Rovibrational radiative properties were calculated using this surface in conjunction with a novel integration scheme.
Relation
Molecular Physics Vol. 105, Issue 19-22, p. 2527-2539
Publisher Link
http://dx.doi.org/10.1080/00268970701551872
Date
2007
Publisher
Taylor & Francis
Keyword(s)
IC-MRCI;  ab initio property surfaces;  ro-vibrational spectra;  beryllium dihydride dication
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/33612
Identifier
ISSN:0026-8976
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Subject
"Molecular Physics"
 
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