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The Rayleigh—Schrödinger BK method applied to the lower electronic states of pyrrole

✍ Scribed by Diane C. Rawlings; Ernest R. Davidson

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
342 KB
Volume
98
Category
Article
ISSN
0009-2614

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✦ Synopsis

Rccsitcd 6 &xi1 19S3 ..I sccond-ordcr R~~lciph-SchrijdinSer B K method (RS BK> is described and applied to computing the lower eiectronic \tdtcs of p> rrolc. This method is more nearly size consistent than the previously used Brillouin-Wigner SK (BW BK) method. l'yrrolc KS i3~ excitation cneqics compare closely to BW BK, second-order perturbation theory, and e.\trspolated CI enerrics. To provide insi& into the oripin of the bands in the e%perimentaI absorption spectrum. absorption coefficients and second moments .zrc also reported.

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