Solvated Nuclear–Electronic Orbital Structure and Dynamics

Wildman, Andrew; Tao, Zhen; Zhao, Luning; Hammes-Schiffer, Sharon; Li, Xiaosong

doi:10.1021/acs.jctc.1c01285

Title: Solvated Nuclear–Electronic Orbital Structure and Dynamics

Journal Article · 17 February 2022 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.1c01285 · OSTI ID:2329511

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Univ. of Washington, Seattle, WA (United States)
Yale Univ., New Haven, CT (United States)
Univ. of Washington, Seattle, WA (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Nonadiabatic dynamical processes such as proton-coupled electron transfer and excited state intramolecular proton transfer have been the subject of much research. One of the promising theoretical methods to describe these processes is the nuclear–electronic orbital (NEO) approach. This approach inherently accounts for nuclear quantum effects within quantum chemistry calculations, and it has recently been extended to directly simulate nonadiabatic processes with the development of real-time NEO methods. These processes can also be significantly dependent on the surrounding chemical environment, however, and capturing the effects of the environment is often necessary for analyzing experimentally relevant systems. This work couples the NEO density functional theory and real-time time-dependent density functional theory approaches with solvation through the polarizable continuum model. Here, the effects of this coupling are investigated for ground state properties, solvent-dependent vibrational frequencies, and direct excited state intramolecular proton transfer dynamics.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 2329511

Report Number(s):: PNNL-SA--169381

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 3 Vol. 18; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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