A diffusion quantum Monte Carlo study on the lowest singlet and triplet electronic states of BN molecule.
Ab initio calculation of both the lowest singlet and triplet electronic states of BN has been performed by the fixed-node Ornstein-Uhlenbeck diffusion quantum Monte Carlo method with the floating spherical Gaussian orbitals and spherical Gaussian geminals. The Monte Carlo calculation gives equilibrium bond lengths and equilibrium harmonic frequencies of 1.3317(7) A and 1529(7) cm(-1), respectively, for the lowest triplet state and 1.2751(7) A and 1709(8) cm(-1), respectively, for the lowest singlet state. Also, the Monte Carlo calculation reports an energy separation of 178(83) cm(-1) between the two electronic states and recommends the ground state is the lowest triplet state.
Lu
Shih-I
SI
Department of Applied Chemistry, Fooyin University, 151 Chinhsueh Road, Ta-Liao Hsiang, Kaohsiung Hsien, 831 Taiwan. shih_i_lu@hotmail.com