| Literature DB >> 23902032 |
Abstract
The reasons by which a molecule might distort from an idealized high symmetry configuration (for example, D3h for the nitrate radical) in a quantum-chemical computation are well-known, but briefly reviewed here in light of considerable recent debate on the BNB molecule. The role of the pseudo-Jahn-Teller effect in such cases is emphasized, as is the ultimate relevance and proper interpretation of the title question in cases where the adiabatic potential energy surface is extremely flat.Entities:
Year: 2013 PMID: 23902032 DOI: 10.1063/1.4816766
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488