Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂ | NOVA. The University of Newcastle's Digital Repository

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Title: Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂
Author/Creator: Page, Alister J.; Wilson, David J. D.; von Nagy-Felsobuki , Ellak I.
Institution: The University of Newcastle. Faculty of Science & Information Technology, School of Environmental and Life Sciences
Description: UCCSD(T) and IC-MRCI methods have been employed in conjunction with large contracted basis sets for He [5s, 4p, 3d, 2f] and Be [9s, 8p, 6d, 4f, 2g] to characterize the ground electronic state of BeHe⁺₂. For both UCCSD(T) and IC-MRCI wave functions, basis set superposition errors were included, with size-extensivity corrections included for IC-MRCI calculations. UCCSD(T) and IC-MRCI results are in agreement with predicted trends in geometry, vibration frequencies and potential well-depths. A 45-point potential energy surface was calculated using IC-MRCI from which a (4,4) Padé analytical function was constructed yielding an absolute error to the fit of the surface (x2)¹/² of 3.88 cm⁻¹.
Relation: Chemical Physics Letters Vol. 429, Issue 1-3, p. 335-340
Publisher Link: http://dx.doi.org/10.1016/j.cplett.2006.08.017
Date: 2006
Publisher: Elsevier BV
Keyword(s): UCCSD(T) and IC-MRCI methods; BeHe⁺₂; potential energy surface
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33614
Identifier: ISSN:0009-2614

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