화학공학소재연구정보센터
Chemical Physics Letters, Vol.343, No.3-4, 429-436, 2001
High-quality interatomic potential for Li+ center dot He
CCSD(T)/aug-cc-pVQZ and CCSD(T)/aug-cc-pV5Z methods have been employed to obtain accurate interatomic potentials for Li+ . He, from which spectroscopic parameters are, derived. A potential is presented using the larger basis set consisting of 91 points (R greater than or equal to 1.3 Angstrom). An accurate value for the long-range D-4 parameter could be obtained from the potential, but it was not possible to extract higher D-n terms. Since accurate values for D-n (n = 4, 6, 7 and 8) could be derived from literature data, these parameters were fixed (and damped), allowing the short-range potential to be fitted accurately to a Born-Mayer potential.