The glycine zwitterion does not exist in the gas phase: results from a detailed ab initio electronic structure study

We have computed the properties of the zwitterionic form of glycine (NH + 3CH 2COO −) using ab initio molecular orbital theory. At the Hartree—Fock level, a shallow minimum on the zwitterion potential energy surface may be located with certain basis sets that do not contain p-type polarization funct...

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Bibliographic Details
Published in:Chemical physics letters 1992-11, Vol.199 (3), p.261-266
Main Authors: Ding, Yanbo, Krogh-Jespersen, Karsten
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:We have computed the properties of the zwitterionic form of glycine (NH + 3CH 2COO −) using ab initio molecular orbital theory. At the Hartree—Fock level, a shallow minimum on the zwitterion potential energy surface may be located with certain basis sets that do not contain p-type polarization functions on hydrogen. The small barriers (
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(92)80116-S