Ab initio potential energy and dipole moment surfaces, infrared spectra, and vibrational predissociation dynamics of the 35Cl-⋯H2/D2 complexes

Abstract

Three-dimensional potential energy and dipole moment surfaces of the Cl--H2 system were calculated ab initio by means of CCSD(T) method within the aug-cc-pVQZ basis set augmented by bond functions and represented in analytical forms. A linear equilibrium structure of the Cl-···H2/D2 complexes was confirmed. Effective one-dimensional radial potentials derived from ab initio PES agreed reasonably well with semiempirical potentials parameterized from spectroscopic data.