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Indexed by:Journal Papers

Date of Publication:2015-06-11

Journal:THEORETICAL CHEMISTRY ACCOUNTS

Included Journals:SCIE、Scopus

Volume:134

Issue:7

ISSN No.:1432-881X

Key Words:Quantum wavepacket; Photoassociation; Isotope effect; Pump-dump scheme

Abstract:The isotope effects, substituting H for D in the photoassociation (PA) of the NaH system, on the molecular formation of the lowest rovibrational level, |v = 0, j = 0 >, in the electronically ground state (X-1 Sigma(+)) via a pump-dump PA process are investigated using the time-dependent wavepacket method. Three cases are taken into account. In the case (1), the rovibrational level |v = 10, j = 1 > of the A(1)Sigma(+) state is taken as the intermediate state for the NaH system. In the case (2), the intermediate state is the same as that of the case (1) except for the NaD system. In the case (3), we set the intermediate state as |v = 16, j = 1 > of the A(1)Sigma(+) state for the NaD system. The PA probabilities of the three cases are 64% [case (1)], 5.5% [case (2)], and 61% [case (3)]. It is shown that the PA results of these cases are in accordance with the continuum-bound Franck-Condon factors of the pump process. In addition, the effects of the time-dependent variation of the angular distribution of the prepared excited-state wavepacket on the PA probability are also discussed and compared for the two systems.