TY - JOUR
T1 - Solvated Nuclear-Electronic Orbital Structure and Dynamics
AU - Wildman, Andrew
AU - Tao, Zhen
AU - Zhao, Luning
AU - Hammes-Schiffer, Sharon
AU - Li, Xiaosong
N1 - Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.
PY - 2022/3/8
Y1 - 2022/3/8
N2 - 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. The effects of this coupling are investigated for ground state properties, solvent-dependent vibrational frequencies, and direct excited state intramolecular proton transfer dynamics.
AB - 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. The effects of this coupling are investigated for ground state properties, solvent-dependent vibrational frequencies, and direct excited state intramolecular proton transfer dynamics.
UR - http://www.scopus.com/inward/record.url?scp=85125398355&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85125398355&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.1c01285
DO - 10.1021/acs.jctc.1c01285
M3 - Article
C2 - 35179376
AN - SCOPUS:85125398355
SN - 1549-9618
VL - 18
SP - 1340
EP - 1346
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 3
ER -