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Basis set dependence of ab-initio calculated vibration frequencies (1993)

Flock, Michaela ; Ramek, Michael

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 48 (1993), S. 331-341

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Vibration frequencies for 2-aminoethanol, neutral glycine, glycolic acid, n-propylamine, n-propanol, and propionic acid were calculated on the ab-initio RHF level with a variety of standard basis sets including polarization and diffuse functions. Experimental frequencies, if available, are compared with these data and basis set suitability is discussed on the basis of this comparison. © 1993 John Wiley & Sons, Inc.

Additional Material: 12 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560480834

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