화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.104, No.2, 408-412, 2000
Ab initio investigation of the LiHe X (2)Sigma(+), A (2)Pi, and B (2)Sigma(+) states: A basis set study
Employing a series of correlation-consistent basis sets, we have examined the properties of the LiHe system in the X (2)Sigma(+), B (2)Sigma(+), and the A (II)-I-2: 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) over tilde B-2(1) --> A (IIu)-I-2 inversion barrier of 32 cm(-1).