The QED-MP2 model based on the quasi-energy derivative method in the second-order Moller-Plesset perturbation theory is formulated, and frequency-dependent (dynamic) polarizabilities [a(-w; o~)] for H20 and NH3 are calculated. Dynamic polarizabilities obtained for HzO agree with experimental values.
Calculation of frequency-dependent polarizabilities by means of SCF perturbation theory
β Scribed by D.P. Santry; T.E. Raidy
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 259 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
The SCF perturbative method de&eloped for the calculation of static pohrizabilities is extended to the frequency-dependent case. Calcuhtions are reported for helium and methane. The helium results are compared \vith those of other x+orkers.
π SIMILAR VOLUMES
Coupled-cluster singles and doubles linear response (CCLR) calculations have been presented for frequency-dependent dipole polarizabilities and the results compared with the results from a CI-like approach to the equation of motion (EOMCC). The frequency-dependent polarizabilities are similar in the
A finite-perturbation method is used for obtaining approximate valence-shell eigenfunctions of molccules interacting with uniform static electric fields within the frame\vork of unrestricted oper;-shell CNDO/II theory. For a series of axially symmetric molecules, components of the polarizability ten
## Reoziti 20 Aug&t 1971 The vertical ionization polentiak of formaklehyde are calculated by means of a perturbation theory which is based on the use of Green's functions. The results obtained ue discussed in comparison with the experimznta1 photoelectron spectrum.