ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Tatewaki and Huzinaga's [J. Comput. Chem. 1, 205 (1980)] basis sets, constructed to minimize superposition error, were used to calculate infrared (IR) frequencies and intensities. They were found inferior to Pople bases such as 3-21G and 6-31G*. The question of whether a theoretical vibrational spectrum should be computed at experimental or theoretical bond lengths was also investigated. If the magnitude of the correlation energy increases with bond length, Hartree-Fock bond lengths are expected to be shorter than experimental, and frequencies computed there will be higher than those computed at experimental lengths. Conversely, if this magnitude decreases with R, computed lengths should be longer than experimental and should give lower computed frequencies.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540090508
Permalink
