Angular Momentum Transfer between a Molecular System and a Continuous Circularly Polarized Light Field within a Semiclassical Born–Oppenheimer Surface Hopping Framework

We simulate semiclassically angular momentum transfer for a molecular system subject to a circularly polarized light (CPL) field either moving along a single Born–Oppenheimer (BO) surface or moving along multiple BO surfaces. Both sets of simulations are able to conserve the total angular momentum a...

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Bibliographic Details
Published inJournal of chemical theory and computation Vol. 20; no. 15; pp. 6442 - 6453
Main Authors Bian, Xuezhi, Subotnik, Joseph E.
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 13.08.2024
Subjects
Algorithms
Angular momentum
Angular position
Chemistry
Circular polarization
Dynamics
Momentum transfer
Physics
Polarized light
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Summary:We simulate semiclassically angular momentum transfer for a molecular system subject to a circularly polarized light (CPL) field either moving along a single Born–Oppenheimer (BO) surface or moving along multiple BO surfaces. Both sets of simulations are able to conserve the total angular momentum around the propagation direction of the CPL field, the former requiring a Berry force and the latter requiring a surface parametrized by both nuclear position and momentum (a so-called phase-space approach). Our results provide new insight into the nature of semiclassical nonadiabatic dynamics methods and further demonstrate the power of such methods to capture angular momentum transfer between different media, highlighting the need for accurate algorithms that conserve the total angular momentum.
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USDOE Office of Science (SC)
SC0019397; AC02-05CH11231
ISSN:1549-9618
1549-9626
1549-9626
DOI:10.1021/acs.jctc.4c00225