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Ab Initio Study Of He(1s)+Cl2(X 1Σg,3Πu) Potential Energy Surfaces, G. Chalasinski, M. Gutowski, M. M. Szczesniak, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The potential energy surface of the ground state He+Cl₂(¹Σ_g) is calculated by using the perturbation theory of intermolecular forces and supermolecular Møller–Plesset perturbation theory approach. The potential energy surface of the first excited triplet He+Cl₂(³Π_u) was evaluated using the supermolecular unrestricted Møller–Plesset perturbation theory approach. In the ground state two stable isomers are found which correspond to the linear He–Cl–Cl structure (a primary minimum, D_e=45.1 cm⁻¹, R_e=4.25 Å) and to the T‐shaped structure with He perpendicular to the molecular axis (a secondary …