Computational aspects of interaction hyperpolarizability calculations. A study on H-2 center dot center dot center dot H-2, Ne center dot center dot center dot HF, Ne center dot center dot center dot FH, He center dot centerdot center dot He, Ne center dot center dot center dot Ne, Ar center dot center dot center dot Ar, and Kr center dot center dot center dot Kr

Authors
Citation
G. Maroulis, Computational aspects of interaction hyperpolarizability calculations. A study on H-2 center dot center dot center dot H-2, Ne center dot center dot center dot HF, Ne center dot center dot center dot FH, He center dot centerdot center dot He, Ne center dot center dot center dot Ne, Ar center dot center dot center dot Ar, and Kr center dot center dot center dot Kr, J PHYS CH A, 104(20), 2000, pp. 4772-4779
Citations number
71
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
104
Issue
20
Year of publication
2000
Pages
4772 - 4779
Database
ISI
SICI code
1089-5639(20000525)104:20<4772:CAOIHC>2.0.ZU;2-S
Abstract
We report an extensive investigation of the interaction hyperpolarizability of a number of model systems: the hydrogen molecule dimer, the interaction of hydrogen fluoride with a neon atom, and the rare gas diatoms He-2, Ne-2 , Ar-2, and Kr-2. Our approach relies on finite-field many-body perturbatio n theory and coupled cluster calculations. The exploration of the various a spects of interaction hyperpolarizability calculations has brought forth th e necessity for well-defined computational strategies that can lend to reli able theoretical predictions for such quantities.