Bu-Tong Li

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The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space self-consistent field and completed active space second order perturbation methods with the atomic natural orbital (ANO-L) basis set. Through calculations of vertical excitation energies, we have probed the transitions from ground state to(More)
Using the completed active space second-order perturbation (CASPT2) method, valence and Rydberg excited states of CH(2) molecule are probed with the large atomic natural orbital (ANO-L) basis set. Five states are optimized and the geometric parameters are in good agreement with the available data in literatures, furthermore, the state of 2(1)B(1) is(More)
Using the complete active space self-consistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the OClO radical, OClO(+) cation, and OClO(-) anion were calculated, respectively. Taking the further correlation effects into account, the second-order perturbation (CASPT2) calculations were carried out for the(More)
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