The excited-states intermolecular potential energy surfaces of the Ar–CS2 van der Waals complex: Ab initio study
作者： H. Farrokhpour , M. Tozihi
DOI: 10.1016/J.CHEMPHYS.2014.05.021
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摘要: Abstract The sixteen lowest potential energy surfaces (PESs) of the electronically excited Ar–CS2 van der Waals (vdW) complex are calculated in singlet state. PESs obtained based on vertical excitation containing linear geometry ground electronic state ( 1 Σ g + ) CS2 molecule to valence states. computational method involves EOM-CCSD with aug-cc-pVDZ basis set augmented a midbond functions (3s3p2d1f1g). It was found that some forbidden transitions like → Π monomer become possible due presence Ar atom. interaction visible well-depth for all configurations globally fitted an analytic function order estimate isotropic dipole–dipole C 6 0 and dipole–quadrupole 8 coefficients states complex.
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