On the hypervirial relation in the random phase approximation and the sum rules for ordinary and rotatory intensities in finite bases

✍ Scribed by Aage E. Hansen; Thomas D. Bouman

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 339 KB
• Volume: 45
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80280-7

✦ Synopsis

It is shown that a one-electran !kypervirial relation for transition amplitudes in the random phase approximation (RPA) follows immediately from the double commutator RPA formulation proposed by Rowe. Fcr the transition energy-independent expressions for the ordinary and rotatory intensities it is shown that, in finite bdsis calculations, the sums of these intensities are independent of whether the single-transition approximation, the Tamm-Dancoff approximation or the RPA metliod is used. Specific results are quoted for ab-initio minimal basis calculations on twisted ethylene.