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The effect of correlation energy (MP2) on computed vibrational frequencies (1986)

Michalska, D. ; Andes, B. ; Schaad, L. J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 29 (1986), S. 1127-1137

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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: The IR frequencies of cyclopropene and methylenecyclopropene were computed with inclusion of correlation (MP2/6-31G*). These along with those of ethylene obtained earlier by Pople were compared with SCF results (DZ + P). It was found that the MP2 frequencies agreed better with experiment, but that the order of the bands remained the same as those computed without correlation.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560290511

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