An ab initio study of the geometry, energy, and selected force constants for the three planar conformers of carbonic acid, and the bicarbonate ion; and of the energy for the reaction H 2 O + CO 2 → H 2 CO 3

• Published in: Journal of Computational Chemistry
• Main Authors: George, Philip, Bock, Charles W., Trachtman, Mendel
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 1982
• Subjects: Hartree; Zero Point; Carbonic acid
• Online Access: http://dx.doi.org/10.1002/jcc.540030303; https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.540030303; https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.540030303

Abstract Ab initio calculations using the unscaled 4‐31 G basis set have been carried out on the cc, tc , and tt conformers of carbonic acid and the bicarbonate ion, with full geometry optimization assuming the structures to be planar. The complete harmonic force field is reported for the (most stab...