Ab initio study of spectroscopic properties of CuAr, CuAr(+) and CuAr(-).

ABSTRACT

The spectroscopic properties of CuAr, CuAr(+) and CuAr(-) have been studied in detail using ab initio MP2, CCSD and CCSD(T) methods. The effect of basis set on spectroscopic properties of these molecular systems has also been investigated. Among these molecules, CuAr(+) is found to be more strongly bound than CuAr and CuAr(-). The spectroscopic properties of CuAr and CuAr(-) are calculated in Lennard-Jones potential and the spectroscopic properties of CuAr(+) are calculated in Morse potential. Most of the spectroscopic constants of CuAr, CuAr(+) and all the spectroscopic constants of CuAr(-) are first reported. Our calculated bond length, harmonic frequency and dissociation energy of CuAr and CuAr(+) agree very well with the existing theoretical results.