✦ LIBER ✦

Analytic mc scf infrared intensities: application to formaldehyde

✍ Scribed by Byron H. Lengsfield III; Stephen Havriliak; Michael E. Colvin; Henry F. Schaefer III

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 567 KB
Volume: 135
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)85168-0

No coin nor oath required. For personal study only.

✦ Synopsis

Efficient, analytic methods to compute infrared intensities for general MC SCF wavefunctions are developed. These methods are used to compute the vibrational spectra of H&O with a variety of basis sets and MC SCF wavefunctions. The MC SCF spectra are compared with the experimental results of Nakanaga, Kondo and Saeki and with our CI results. The MC SCF intensities agree very well with the experimental values for this system.

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