Relativistic effects for polarizabilities and hyperpolarizabilities of rare gas atoms

Citation
T. Nakajima et K. Hirao, Relativistic effects for polarizabilities and hyperpolarizabilities of rare gas atoms, CHEM LETT, (8), 2001, pp. 766-767
Citations number
15
Categorie Soggetti
Chemistry
Journal title
CHEMISTRY LETTERS
ISSN journal
03667022 → ACNP
Issue
8
Year of publication
2001
Pages
766 - 767
Database
ISI
SICI code
0366-7022(20010805):8<766:REFPAH>2.0.ZU;2-X
Abstract
The relativistic effects for static polarizabilities a and hyperpolarizabil ities gamma of rare gas atoms (Ne through Rn) are investigated theoreticall y with the third-order Douglas-Kroll method. The results yield interesting trends of relativity in going from Ne to Rn: The relativistic effect decrea ses alpha values of Ne and Ar and increases the values of Kr, Xe, and Rn, a nd it decreases gamma values of Rn slightly and increases the values of oth er rare gas atoms, while the electron correlation effect increases alpha an d gamma of all rare gas atoms.