Ab Initio Investigation of the LiHe X 2Σ+, A 2Π, and B 2Σ+ States: A Basis Set Study

Content Provider	Semantic Scholar
Author	Kerkines, Ioannis S. K. Mavridis, Aristides
Copyright Year	2000
Abstract	Employing a series of correlation-consistent basis sets, we have examined the properties of the LiHe system in the X 2Σ+, B 2Σ+, and the A 2Π states as a function of the basis set size. In our largest basis set, aug(Li+He)-cc-pCV5Z, our BSSE-corrected results are in complete agreement with existing experimental findings. In the largest basis sets, we have also examined the binding properties and geometry of the triatomic species LiHe2 proven to be quasilinear with a A 2B1 → A 2Πu inversion barrier of 32 cm-1.
Starting Page	408
Ending Page	412
Page Count	5
File Format	PDF HTM / HTML
DOI	10.1021/jp992824c
Volume Number	104
Alternate Webpage(s)	http://jupiter.chem.uoa.gr/pchem/pubs/pdf/JPCA_104(2000)408.pdf
Alternate Webpage(s)	https://doi.org/10.1021/jp992824c
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article