Model two states dynamics of photo-detachment [F-H-F] − $$ {}^{-} $$ induced by an optimally designed polychromatic field

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-07-22 DOI:10.1002/qua.27455
Dipayan Seal, Shrabani Sen, Pinaki Chaudhury, Subhasree Ghosh
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Abstract

Photo-detachment of electron from [F-H-F] $$ {}^{-} $$ to generate neutral [F-H-F] has been studied in this article. Neutral HF 2 $$ {\mathrm{HF}}_2 $$ has a linear structure and this is the transition state (T.S.) of F + HF $$ \to $$ FH + F reaction. The Potential Energy Surface (P.E.S.) of neutral [F-H-F] and molecular anion [F-H-F] $$ {}^{-} $$ for the asymmetric stretching mode is generated and the dynamics under the influence of an external polychromatic field is followed. The P.E.S. of [F-H-F] $$ {}^{-} $$ looks like a “flat-bed” single well where as for [F-H-F] it has a symmetrical double well structure. In absence of any external field these two surfaces are well separated. But in presence of external field transition from molecular anion ( $$ \Big( $$ [F-H-F] $$ {}^{-} $$ ) $$ \Big) $$ to neutral molecule ( $$ \Big( $$ [F-H-F] ) $$ \Big) $$ takes place which causes the detachment of an electron. We have designed an optimal designed field using Simulated Annealing and studied the dynamics of electron detachment by such external fields. We have achieved detachment probability of 90 % $$ 90\% $$ by applying the optically designed field.

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光脱[F-H-F]-$$ {}^{-} 的两种状态动力学模型由优化设计的多色场诱导的 $$
本文研究了[F-H-F]光脱电子生成中性[F-H-F]的过程。中性具有线性结构,是 F + HF FH + F 反应的过渡态(T.S.)。本文生成了中性[F-H-F]和分子阴离子[F-H-F]在不对称伸展模式下的势能面(P.E.S.),并跟踪了其在外部多色场影响下的动力学过程。[F-H-F]的 P.E.S. 看起来像一个 "平床 "单孔,而[F-H-F]则是一个对称的双孔结构。在没有任何外场的情况下,这两个表面分离得很好。但在有外场的情况下,分子阴离子[F-H-F]会转变为中性分子[F-H-F],从而导致电子脱离。我们利用模拟退火技术设计了一个最佳设计场,并研究了电子在这种外场作用下的分离动力学。通过应用光学设计的场,我们获得了电子脱离的概率。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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