Chemical Physics Letters, Vol.337, No.1-3, 190-198, 2001
The potential energy surface of excited singlet slates of BCl by using the equation-of-motion coupled-cluster theory
The excited singlet states of BCl are studied by using the equation-of-motion coupled-cluster singles and doubles theoretical method. The potential energy surfaces (PES) are constructed and the vibrational levels are calculated by using the Fourier-grid-Hamiltonian method. It is shown that D(1)Sigma (+) and E(1)Sigma (+) states correspond to the two stationary points of the same adiabatic PES with double minima. New high-lying four (1)Sigma, three (1)Pi, two (1)Delta, and one (1)Phi, excited state are tentatively assigned, and their spectroscopic constants are also derived.