Polarizabilities and dispersion coefficients of Ca and Sr atoms
β Scribed by Valerio Magnasco; Giuseppe Figari
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 400 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Ab initio dipole, quadrupole and octopole static polarizabiities for ground state Ca and Sr atoms have been computed in the frozen-core approximation using the variation method and correlated wavefunctions based on Hartree-Fock ho_ One-centre calculation of Ce. Ca. Cro dispersion coefficients is then possible for Caz, Srz and Ca-Sr. While some results are new, excellent agreement is found with other avaihble results of similar accuracy.
31. introduction
Polarization of just the valence shell offers a conveniently simple model for calculating polarizabilities of alkaline earth atoms. In this model core electrons contribute to the average potential field in which valence electrons move but are otherwise assumed unpolarizable. This is reasonable in so far as the polariza-
π SIMILAR VOLUMES
An accurate evaluation of C 6 dispersion coefficients for long-range interactions involving H, He, H~-and H 2 has been performed using the London formula in terms of ab initio pseudostate decomposition of the static dipole polafizabilities of the individual atoms and molecules.
## Abstract Timeβdependent coupled cluster theory, with unrestricted electron spins and full treatment of orbital rotation, is used to calculate polarizabilities at imaginary frequencies for Li, Ar, HCl, CO, N~2~, O~2~, and H~2~O, and to obtain dispersion energy coefficients for their pair interact