Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene in solution phase

Ohta, Ayumi; Kobayashi, Osamu; Danielache, Sebastian O.; Nanbu, Shinkoh

doi:10.1016/j.chemphys.2017.01.006

Cited by 3 publications

(1 citation statement)

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“…Ishida, Nanbu, and Nakamura pioneered the development of the ZN‐SH‐AIMD method 13 and applied it to study the cis‐trans photoisomerization of retinal, a relatively large molecular system, to gain insights into the dynamics of non‐adiabatic transitions. Nanbu et al 18 also extended the ZN‐SH‐AIMD method to explicitly consider solvent effects. Yu, Zhu, and their colleagues 14 further refined the ZN‐SH‐AIMD approach and presented its applications in various studies 19–21 .…”

Section: Introductionmentioning

confidence: 99%

Ab initio molecular dynamics study of intersystem crossing dynamics for MH₂ (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Wada,

Tsutsumi,

Saita

et al. 2023

J Comput Chem

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Recently, surface‐hopping ab initio molecular dynamics (SH‐AIMD) simulations have come to be used to discuss the mechanisms and dynamics of excited‐state chemical reactions, including internal conversion and intersystem crossing. In dynamics simulations involving intersystem crossing, there are two potential energy surfaces (PESs) governing the motion of nuclei: PES in a spin‐pure state and PES in a spin‐mixed state. The former gives wrong results for molecular systems with large spin‐orbit coupling (SOC), while the latter requires a potential gradient that includes a change in SOC at each point, making the computational cost very high. In this study, we systematically investigate the extent to which the magnitude of SOC affects the results of the spin‐pure state‐based dynamics simulations for the hydride MH2 (M = Si, Ge, Sn, Pb) by performing SH‐AIMD simulations based on spin‐pure and spin‐mixed states. It is clearly shown that spin‐mixed state PESs are indispensable for the dynamics simulation of intersystem crossing in systems containing elements Sn and Pb from the fifth period onward. Furthermore, in addition to the widely used Tully's fewest switches (TFS) algorithm, the Zhu‐Nakamura (ZN) global switching algorithm, which is computationally less expensive, is applied to SH for comparison. The results from TFS‐ and ZN‐SH‐AIMD methods are in qualitative agreement, suggesting that the less expensive ZN‐SH‐AIMD can be successfully utilized to investigate the dynamics of photochemical reactions based on quantum chemical calculations.

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Section: Introductionmentioning

confidence: 99%

Ab initio molecular dynamics study of intersystem crossing dynamics for MH₂ (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Wada,

Tsutsumi,

Saita

et al. 2023

J Comput Chem

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Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method

2018

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Clarification of nonadiabatic chemical dynamics by the Zhu-Nakamura theory of nonadiabatic transition: from tri-atomic systems to reactions in solutions

Ishida

Nanbu

Nakamura

2017

International Reviews in Physical Chemistry

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Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene in solution phase

Cited by 3 publications

References 80 publications

Ab initio molecular dynamics study of intersystem crossing dynamics for MH₂ (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Ab initio molecular dynamics study of intersystem crossing dynamics for MH₂ (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method

Clarification of nonadiabatic chemical dynamics by the Zhu-Nakamura theory of nonadiabatic transition: from tri-atomic systems to reactions in solutions

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Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene in solution phase

Cited by 3 publications

References 80 publications

Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method

Clarification of nonadiabatic chemical dynamics by the Zhu-Nakamura theory of nonadiabatic transition: from tri-atomic systems to reactions in solutions

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Ab initio molecular dynamics study of intersystem crossing dynamics for MH₂ (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Ab initio molecular dynamics study of intersystem crossing dynamics for MH₂ (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces