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Double Photodetachment of F–·H2O: Experimental and Theoretical Studies of [F·H2O]+
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-11-15 00:00:00 , DOI: 10.1021/acs.jpclett.8b02562 Abhishek Shahi 1 , Laura McCaslin 2 , Yishai Albeck 1 , Robert E. Continetti 3 , R. Benny Gerber 2, 4 , Daniel Strasser 1
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-11-15 00:00:00 , DOI: 10.1021/acs.jpclett.8b02562 Abhishek Shahi 1 , Laura McCaslin 2 , Yishai Albeck 1 , Robert E. Continetti 3 , R. Benny Gerber 2, 4 , Daniel Strasser 1
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Double photodetachment of the cluster F–·H2O in a strong laser field is explored in a combined experimental–theoretical study. Products are observed experimentally by coincidence photofragment imaging following double ionization by intense laser pulses. Theoretically, equation of motion coupled cluster calculations (EOM-CC), suitable for modeling strong correlation effects in the electronic wave function, shed light on the Franck–Condon region, and ab initio molecular dynamics simulations also performed using EOM-CC methods reveal the fragmentation dynamics in time on the lowest-lying singlet and triplet states of [F·H2O]+. The simulations show the formation of H2O+ + F, which is the predominant experimentally observed product channel. Suggestions are proposed for the formation mechanisms of the minor products, for example, the very interesting H2F+, which involves significant geometrical rearrangement. Analysis of the results suggests interesting future directions for the exploration of photodetachment of anionic clusters in an intense laser field.
中文翻译：
的F双光剥离- ·H 2 ○：实验和理论研究[F·H 2 O] +
实验-理论研究相结合，探索了在强激光场中F – ·H 2 O团的双光子离解。在强激光脉冲双重电离后，通过重合光碎片成像在实验上观察到产物。从理论上讲，运动耦合簇计算（EOM-CC）方程适用于对电子波函数中的强相关效应进行建模，阐明了Franck-Condon区，并且还使用EOM-CC方法进行了从头算分子动力学模拟，揭示了最低价的[F·H 2 O] +单重态和三重态的时间碎片动力学。模拟表明H 2 O +的形成+ F，这是实验观察到的主要产品渠道。针对次要产物的形成机理提出了建议，例如非常有趣的H 2 F +，它涉及显着的几何重排。结果分析表明，在强激光场中探索阴离子团簇的光解将有有趣的未来方向。
更新日期：2018-11-15
中文翻译：
的F双光剥离- ·H 2 ○：实验和理论研究[F·H 2 O] +
实验-理论研究相结合，探索了在强激光场中F – ·H 2 O团的双光子离解。在强激光脉冲双重电离后，通过重合光碎片成像在实验上观察到产物。从理论上讲，运动耦合簇计算（EOM-CC）方程适用于对电子波函数中的强相关效应进行建模，阐明了Franck-Condon区，并且还使用EOM-CC方法进行了从头算分子动力学模拟，揭示了最低价的[F·H 2 O] +单重态和三重态的时间碎片动力学。模拟表明H 2 O +的形成+ F，这是实验观察到的主要产品渠道。针对次要产物的形成机理提出了建议，例如非常有趣的H 2 F +，它涉及显着的几何重排。结果分析表明，在强激光场中探索阴离子团簇的光解将有有趣的未来方向。
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