検索対象:     
報告書番号:
※ 半角英数字
 年 ~ 
 年

Quantum optimal control pathways of ozone isomerization dynamics subject to competing dissociation; A Two-state one-dimensional model

競合する解離があるときのオゾンの異性化の量子最適制御, 2状態1次元モデル

黒崎 譲; Ho, T.-S.*; Rabitz, H.*

Kurosaki, Yuzuru; Ho, T.-S.*; Rabitz, H.*

We construct a two-state one-dimensional reaction-path model for ozone open $$rightarrow$$ cyclic isomerization dynamics. The model is based on the intrinsic reaction coordinate connecting the cyclic and open isomers with the O$$_{2}$$ + O asymptote on the ground-state $$^{1}$$$$A$$' potential energy surface obtained with the high-level ${it ab initio}$ method. Using this two-state model time-dependent wave packet optimal control simulations are carried out. Two possible pathways are identified along with their respective band-limited optimal control fields; for pathway 1 the wave packet initially associated with the open isomer is first pumped into a shallow well on the excited electronic state potential curve and then driven back to the ground electronic state to form the cyclic isomer, whereas for pathway 2 the corresponding wave packet is excited directly to the primary well of the excited state potential curve. The simulations reveal that the optimal field for pathway 1 produces a final yield of nearly 100% with substantially smaller intensity than that obtained in a previous study using a single-state one-dimensional model. Pathway 2, due to its strong coupling to the dissociation channel, is less effective than pathway 1. The simulations also show that nonlinear field effects due to molecular polarizability and hyperpolarizability are small for pathway 1 but could become significant for pathway 2 because much higher field intensity is involved in the latter.

Access

:

- Accesses

InCites™

:

パーセンタイル:70.38

分野:Chemistry, Physical

Altmetrics

:

[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.