Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺

Title: Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺
Creator: Page, Alister J.; Wilson, David J. D.; von Nagy-Felsobuki, Ellak I.
Relation: Chemical Physics Letters Vol. 442, Issue 4-6, p. 194-200
Publisher Link: http://dx.doi.org/10.1016/j.cplett.2007.05.075
Publisher: Elsevier BV
Resource Type: journal article
Date: 2007
Description: An IC-MRCI ansatz was employed with hydrogen and helium [5s,4p,3d,2f] and beryllium [9s,8p,6d,4f,2g] single-particle basis sets to characterise the ground electronic states of BeH2, HBeHe⁺ and BeHe²₂⁺. CCSD(T) and IC-MRCI equilibrium structures for both these molecules are in excellent agreement with predicted trends in terms of geometry, vibrational frequencies and potential well depths. Discrete IC-MRCI potential energy surfaces consisting of 89 and 87 points were constructed for the HBeHe⁺ and BeHe²₂⁺ ground states, respectively. Padé approximants were employed to construct analytical representations of the surfaces of HBeHe⁺ and BeHe²₂⁺, yielding (χ2)1/2 values of 64.2 and 31.4 μEh, respectively.
Subject: ab initio calculations; HBeHe⁺; BeHe²₂⁺
Identifier: http://hdl.handle.net/1959.13/33613
Identifier: uon:3249
Identifier: ISSN:0009-2614
Language: eng
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