Spectroscopic investigations on the HCl(X²Π) ion using coupled-cluster theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions

Abstract

The coupled-cluster singles-doubles-approximate-triples [CCSD(T)]theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions (aug-cc-pV5Z) is used to investigate the spectroscopic properties of the HCl ϩ (X 2 ⌸) ion. The accurate potential energy curve is calculated over the internuclear separation range from 0.051 to 2.51 nm and is fitted to the analytic MurrellSorbie function, which is used to accurately determine the spectroscopic parameters such as D 0 , D e , e e , ␣ e , and B e .

Elastic Collisions Between two Ground-State P and D Atoms at Low and Ultralow Temperatures

“…But according to the high-quality fitting of the APEF, the remarkable agreement between the present spectroscopic parameters and the available experiments and the excellent accord between the theoretical B ν and D ν and the corresponding RKR data, we have reasons to believe that the results collected in Tables 4 and 5 are accurate. In addition, we have employed the present program codes to calculate the vibrational manifolds of a number of molecules, such as the CH(X 2 Π) [35] and ND(X 3 Σ − ) [36] radicals and the Li 2 (X 1 Σ + g ) dimer. [37] Favorable agreement is also achieved when compared with available measurements.…”