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Ab‐initio SCF investigation of glycolic acid
Author(s) -
Flock Michaela,
Ramek Michael
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440846
Subject(s) - glycolic acid , maxima and minima , ab initio , computational chemistry , potential energy surface , chemistry , ab initio quantum chemistry methods , chemical physics , organic chemistry , molecule , lactic acid , mathematical analysis , mathematics , bacteria , genetics , biology
Abstract The potential energy surface of glycolic acid was investigated using ab‐initio 4–31G SCF calculations. Geometries, energies, and wavenumbers for all seven symmetry‐unique local minima are reported together with all reaction paths and their energetical barriers. © 1992 John Wiley & Sons, Inc.