Ab initio studies of structural features not easily amenable to experiment. 4. Molecular structure and conformational analysis of carbonic acid

by Williams, James Odell; Van Alsenoy, Christian; Schäfer, Lothar

The conformational analysis of carbonic acid (see Pulay et al., J. Am. Chem. Soc., vol.101, p.2550, 1979) was executed by using Pulay's program with the 4-21G basis set. To optimize geometries, the authors' normal coordinate force relaxation procedure was used in connection with their normal coordinate program. Three conformations of carbonic acid, (1)-(3), were optimized in about 5-10 cycles each, until all residual forces were insignificant.

Journal
Journal of Molecular Structure-Theochem
Volume
76
Issue
1
Year
1981
Start Page
109
ISBN/ISSN
2210-2728; 0166-1280
DOI
10.1016/0166-1280(81)85118-4