Chemical Physics Letters
Volume 226, Issues 5-6
26 August 1994
Pages 469-474
DOI: 10.1016/0009-2614(94)00776-4
Copyright © 1994 Published by Elsevier Science B.V. All rights reserved.

Ab initio structural study of the B4H4 molecule. Asymmetric structure for a `symmetric' system

Pavel Macha, Ivan Hubaa and Aristides Mavridisb

a Department of Biophysics and Molecular Physics, Faculty of Mathematics and Physics, Comenius University, 84215 Bratislava, Slovak Republic
b Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistemiopolis, Athens 157 71, Greece

Received 1 April 1994;  revised 3 June 1994.  Available online 28 November 2001.


Ab initio calculations on the B4H4 molecule using MP2, MP4, and CISD methodologies, reveal that the ground state of this system has a (planar) Cs instead of the highly symmetric Td structure, the energy difference being approximately 6 kcal/mol. An attempt is made to rationalise this finding by invoking the excited a 3 state of the B-H unit.