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Strong-field ionization of polyatomic molecules: ultrafast H atom migration and bond formation in the photodissociation of CH3OH
Faraday Discussions ( IF 3.3 ) Pub Date : 2021-1-6 , DOI: 10.1039/d0fd00129e Rituparna Das 1, 2, 3, 4, 5 , Deepak K. Pandey 2, 3, 6, 7 , Vinitha Nimma 1, 2, 3 , Madhusudhan P. 1, 2, 3, 4, 5 , Pranav Bhardwaj 1, 2, 3, 4, 5 , Pooja Chandravanshi 1, 2, 3 , Muhammed Shameem K. M. 1, 2, 3 , Dheeraj K. Singh 2, 3, 6, 7 , Rajesh K. Kushawaha 1, 2, 3
Faraday Discussions ( IF 3.3 ) Pub Date : 2021-1-6 , DOI: 10.1039/d0fd00129e Rituparna Das 1, 2, 3, 4, 5 , Deepak K. Pandey 2, 3, 6, 7 , Vinitha Nimma 1, 2, 3 , Madhusudhan P. 1, 2, 3, 4, 5 , Pranav Bhardwaj 1, 2, 3, 4, 5 , Pooja Chandravanshi 1, 2, 3 , Muhammed Shameem K. M. 1, 2, 3 , Dheeraj K. Singh 2, 3, 6, 7 , Rajesh K. Kushawaha 1, 2, 3
Affiliation
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Strong-field ionization induces various complex phenomena like bond breaking, intramolecular hydrogen migration, and bond association in polyatomic molecules. The H-atom migration and bond formation in CH3OH induced by intense femtosecond laser pulses are investigated using a Velocity Map Imaging (VMI) spectrometer. Various laser parameters like intensity (1.5 × 1013 W cm−2–12.5 × 1013 W cm−2), pulse duration (29 fs and 195 fs), wavelength (800 nm and 1300 nm), and polarization (linear and circular) can serve as a quantum control for hydrogen migration and the yield of Hn+ (n = 1–3) ions which have been observed in this study. Further, in order to understand the ejection mechanism of the hydrogen molecular ions H2+ and H3+ from singly-ionized CH3OH, quantum chemical calculations were employed. The dissociation processes of CH3OH+ occurring by four dissociative channels to form CHO+ + H3, H3+ + CHO, CH2+ + H2O, and H2O+ + CH2 are studied. Using the combined approach of experiments and theory, we have successfully explained the mechanism of intramolecular hydrogen migration and predicted the dissociative channels of singly-ionized CH3OH.
中文翻译：
多原子分子的强场电离：CH3OH光解离中超快速的H原子迁移和键形成
强场电离引起多种复杂现象，例如键断裂，分子内氢迁移以及多原子分子中的键缔合。使用速度图成像（VMI）光谱仪研究了强飞秒激光脉冲在CH 3 OH中引起的H原子迁移和键形成。各种激光参数，例如强度（1.5×10 13 W cm -2 –12.5×10 13 W cm -2），脉冲持续时间（29 fs和195 fs），波长（800 nm和1300 nm）和偏振（线性和圆形） ）可作为氢迁移和H n +（n= 1-3）在本研究中观察到的离子。此外，为了理解氢原子离子H 2 +和H 3 +从单电离的CH 3 OH的喷射机理，采用了量子化学计算。CH 3 OH +的解离过程由四个解离通道发生，形成CHO + + H 3，H 3 + + CHO，CH 2 + + H 2 O和H 2 O + + CH 2被研究。使用实验和理论相结合的方法，我们已经成功地解释了分子内氢迁移的机理，并预测了单电离CH 3 OH的解离通道。
更新日期：2021-02-12
中文翻译：
多原子分子的强场电离：CH3OH光解离中超快速的H原子迁移和键形成
强场电离引起多种复杂现象，例如键断裂，分子内氢迁移以及多原子分子中的键缔合。使用速度图成像（VMI）光谱仪研究了强飞秒激光脉冲在CH 3 OH中引起的H原子迁移和键形成。各种激光参数，例如强度（1.5×10 13 W cm -2 –12.5×10 13 W cm -2），脉冲持续时间（29 fs和195 fs），波长（800 nm和1300 nm）和偏振（线性和圆形） ）可作为氢迁移和H n +（n= 1-3）在本研究中观察到的离子。此外，为了理解氢原子离子H 2 +和H 3 +从单电离的CH 3 OH的喷射机理，采用了量子化学计算。CH 3 OH +的解离过程由四个解离通道发生，形成CHO + + H 3，H 3 + + CHO，CH 2 + + H 2 O和H 2 O + + CH 2被研究。使用实验和理论相结合的方法，我们已经成功地解释了分子内氢迁移的机理，并预测了单电离CH 3 OH的解离通道。
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