Affiliations: [a] Departamento de Química, Universidad Simón Bolívar, Caracas, Venezuela | [b] Department of Chemistry & Biochemistry, Baylor University, Waco, TX, USA | [x] Centro Tecnológico, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela | [y] Departamento de Química, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela
Correspondence:
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Corresponding author: Mary C. Salazar, Departamento de Química, Universidad Simón Bolívar, Apdo. 89000, Caracas 1080A, Venezuela. E-mail: deajher@usb.ve.
Abstract: The adiabatic interaction energy (IE) of the ground He(1S)⋯BF(X1Σ+) and excited He(1S)⋯BF(a3Π) electronic states of the van der Waals (vdW) system He⋯BF are studied in the present contribution in the framework of the supermolecule approach at the RHF-CCSD(T) level of theory. Calculations predict a global minimum and a shallow local minimum separated by a saddle point for the ground state; the most stable configuration occurs at βe=180°, equilibrium distance Re=6.63 ao and equilibrium dissociation energy De=21.87 cm−1. The calculated IE for the excited 3A′ state reveals two local minima and a global minimum separated by saddle points; the most stable configuration occurs at βe=121°, Re=6.15 ao and De=28.27 cm−1. The resulting IE of the excited 3A″ state reveals two minima separated by a saddle point; the most stable configuration occurs at βe=76°, Re=6.02 ao and De=38.47 cm−1. The corresponding vertical electronic excitation energies and shifts in the fluorescent spectrum with respect to the isolated BF molecule are calculated as a guideline for future theoretical and experimental work.
Keywords: He-BF van der Waals dimers, ab initio calculations, coupled cluster RHF-CCSD(T) theory, vertical excitation spectra, weak interaction energy
