ISSN:
1432-2234
Keywords:
Force constants
;
Formaldehyde
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Using the force method, complete sets of harmonic force constants have been obtained for formaldehyde from Hartree-Fock wavefunctions. The agreement with experiment is considered particularly satisfying for the off-diagonal constants. This holds not only for a near-Hartree-Fock Gaussian basis set but also for a small but polarized 7, 3/3/1 basis set. The value even of such a small calculation is underlined by frequencies calculated from force constants corrected for almost systematic errors in the diagonal constants. Experimental force fields are critically examined, and an explanation for the surprisingly large coupling between CO and CH stretching is indicated.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527480
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