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Issue 20, 2001
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Calculating the equilibrium structure of the BNB molecule: Real [italic v (to differentiate from Times ital nu)]s. artifactual symmetry breaking

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Abstract

Approximate electronic structure calculations on the ground state of the BNB molecule are subject to artifactual symmetry breaking as well as a potential second-order Jahn–Teller distortion along its antisymmetric stretch coordinate. In addition, the bending mode is very floppy and has a large anharmonic coupling with the symmetric stretch. Hence, this molecule presents a major challenge for theoretical electronic structure methods. We present a series of calculations designed to distinguish the real from the artifactual symmetry breaking. Our results give the minimum structure as C∞v, with the D∞h transition state 161 ± 20 cm−1 higher in energy, thus lying below the first vibrational level.

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Article information


Submitted
22 Jun 2001
Accepted
07 Aug 2001
First published
25 Sep 2001

Phys. Chem. Chem. Phys., 2001,3, 4495-4500
Article type
Paper

Calculating the equilibrium structure of the BNB molecule: Real [italic v (to differentiate from Times ital nu)]s. artifactual symmetry breaking

S. R. Gwaltney and M. Head-Gordon, Phys. Chem. Chem. Phys., 2001, 3, 4495
DOI: 10.1039/B105510K

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