title: A (2)A(2)<--X (2)B(1) absorption and Raman spectra of the OClO molecule: a three-dimensional time-dependent wave packet study.
abstract: Time-dependent wave packet calculations of the (A (2)A(2)<--X (2)B(1)) absorption and Raman spectra of the OClO molecule are reported. The Fourier grid Hamiltonian method in three dimensions is employed. The X (2)B(1) ground state ab initio potential energy surface reported by Peterson is used together with his corresponding A (2)A(2) state surface or the revised surface of the A (2)A(2) state by Xie and Guo. Radau coordinates are used to describe the vibrations of a nonrotating OClO molecule. The split-operator method combined with fast Fourier transform is applied to propagate the wave function. We find that the ab initio A (2)A(2) potential energy surface better reproduces the detailed structures of the absorption spectrum at long wavelength, while the revised surface of the A (2)A(2) state, consistent with the work of Xie and Guo, better reproduces the overall shape and the energies of the vibrational levels. Both surfaces of the A (2)A(2) state can reasonably reproduce the experimental Raman spectra but neither does so in detail for the numerical model employed in the present work.
authors.affiliation: Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of ChinaGraduate School of Chinese Academy of Sciences, Dalian 116023, People's Republic of China. zsun@dicp.ac.cn
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Sun
authors.forename: Nanquan
authors.initials: N
authors.lastname: Lou
authors.forename: Gunnar
authors.initials: G
authors.lastname: Nyman