Literature DB >> 23902032

Note: Is it symmetric or not?

John F Stanton.   

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


  1 in total

1.  Understanding Trends in Molecular Bond Angles.

Authors:  Gerrit-Jan Linker; Piet Th van Duijnen; Ria Broer
Journal:  J Phys Chem A       Date:  2020-02-10       Impact factor: 2.781

  1 in total

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