Laser-driven isomerization of HCN → HNC: the importance of rotational excitation

The Journal of Physical Chemistry. a
Zhaopeng Sun, Yujun Zheng

Abstract

We report a time-dependent quantum wave packet theory, which is employed to interpret the isomerization dynamics of HCN molecules induced by an intense picosecond infrared laser field. Considering the molecular rotational degrees of the freedom, the wave functions are expanded in terms of molecular rotational bases. Our full-dimensional quantum model includes the full Coriolis coupling in the molecular kinetic energy Hamiltonian and dipole approximation in interaction terms. The numerical results show that the field-induced molecule rotational excitation plays an important role in the isomerization dynamical process. Some phenomena appear such as two-step two-photon absorption and highly oscillatory structure in rotational state distributions. The centrifugal sudden (CS) approximation calculation is also carried out and compared in this work; it is shown that the Coriolis couplings may lead to a significant decrease in the isomerization rate but highly enhanced molecular rotational excitation.

References

Jun 11, 2005·The Journal of Chemical Physics·Jiangbin GongStuart A Rice
Dec 17, 2005·Physical Chemistry Chemical Physics : PCCP·Ezinvi Baloïtcha, Gabriel G Balint-Kurti
Mar 16, 2011·The Journal of Physical Chemistry. a·Oliver SkocekWerner Jakubetz
Jul 20, 2011·The Journal of Chemical Physics·Huan YangAntonio J C Varandas
Dec 24, 2011·The Journal of Chemical Physics·Zhaopeng SunYujun Zheng
Jan 28, 2012·The Journal of Chemical Physics·Bin JiangHua Guo

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