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Next‐generation quantum theory of atoms in molecules for the S 1 /S 0 conical intersections in dynamics trajectories of a light‐driven rotary molecular motor
Author(s) -
Wang LiLing,
Azizi Alireza,
Momen Roya,
Xu Tianlv,
Kirk Steven R.,
Filatov Michael,
Jenkins Samantha
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26062
Subject(s) - conical intersection , intramolecular force , quantum , density functional theory , tensor (intrinsic definition) , chemistry , trajectory , molecule , molecular dynamics , molecular physics , physics , classical mechanics , quantum mechanics , computational chemistry , geometry , mathematics
Next‐generation quantum theory of atoms in molecules was applied to analyze, along an entire bond path, intramolecular interactions known to influence the photoisomerization dynamics of a light‐driven rotary molecular motor. The 3D bond‐path framework set B 0,1 constructed from the least and most preferred directions of electronic motion, provided new insights into the bonding leading to different S 1 state lifetimes including the first quantification of covalent character of a closed‐shell intramolecular bond path. We undertook the first use of the stress tensor trajectory T σ ( s ) analysis on selected nonadiabatic molecular dynamics trajectories with the electron densities obtained using the ensemble density functional theory method. The stress tensor T σ ( s ) analysis was found to be well suited to follow the dynamics trajectories that included the S 0 and S 1 electronic states through the conical intersection and also provided to a new measure to assess the degree of purity of the axial bond rotation for the design of rotary molecular motors.