화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.119, No.20, 4856-4863, 2015
Subfemtosecond Quantum Nuclear Dynamics in Water Isotopomers
Subfemtosecond quantum dynamics studies of all Water isotopomers in the (X) over tilde B-2(1) and (X) over tilde (2)A(1) electronic states of the cation formed by Franck-Condon ionization of the neutral ground electronic state are reported. Using the ratio of the auto correlation functions for the isotopomers as obtained from the solution of the time-dependent Schrodinger equation in a grid representation, high-order harmonic generation signals are calculated as a function of time. The results are found to be in agreement with the available experimental findings and with our earlier study for D2O+/H2O+. Maxima are predicted in: the antocorrelation function ratio at various times. Their origin and occurrence is explained by calculating expectation values of the bond lengths and bond angle of the water isotopomers as a function of time. The values so calculated for the B-2(1) and (2)A(1) electronic states of the cation show quasiperiodic oscillations that can be associated with the time at which the nuclear wave packet reaches the minima of the potential energy surface, there being responsible for the peaks in the HHG signals: