A diffusion quantum Monte Carlo study on the lowest singlet and triplet electronic states of BN molecule |
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Authors: | Lu Shih-I |
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Affiliation: | Department of Applied Chemistry, Fooyin University, 151 Chinhsueh Road, Ta-Liao Hsiang, Kaohsiung Hsien, 831 Taiwan. shih_i_lu@hotmail.com |
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Abstract: | 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. |
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