State to state photodissociation dynamics of D2O in the B band.
State-to-state photodissociation dynamics of D2O in the B band has been investigated using the recently developed diabatic potential energy surfaces. Quantum dynamical calculations including the electronic X and B states were carried out using a Chebyshev real wave packet method. The nonadiabatic channel via the DOD conical intersection is facile, direct, and fast, which produces rotationally hot and vibrationally cold OD(X) product. On the other hand, the adiabatic channel on the excited state, leading to the OD(Ã) product, is dominated by long-lived resonances, which depend sensitively on the potential energy surface. The calculated absorption spectra, product state distributions, branching ratios, and angular distributions are in reasonably good agreement with the latest experimental results.
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
Linsen
L
Zhou
Guang-Shuang-Mu
GS
Lin
Daiqian
D
Xie