Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals
Abstract
An energy decomposition analysis (EDA) scheme is developed for understanding the intermolecular interaction involving molecules in their excited states. The EDA utilizes absolutely localized molecular orbitals to define intermediate states and is compatible with excited state methods based on linear response theory such as configuration interaction singles and time-dependent density functional theory. The shift in excitation energy when an excited molecule interacts with the environment is decomposed into frozen, polarization, and charge transfer contributions, and the frozen term can be further separated into Pauli repulsion and electrostatics. These terms can then be added to their counterparts obtained from the ground state EDA to form a decomposition of the total interaction energy. The EDA scheme is applied to study a variety of systems, including some model systems to demonstrate the correct behavior of all the proposed energy components as well as more realistic systems such as hydrogen-bonding complexes (e.g., formamide-water, pyridine/pyrimidine-water) and halide (F-,Cl-)-water clusters that involve charge-transfer-to-solvent excitations.
- Authors:
-
- Univ. of California, Berkeley, CA (United States). Kenneth S. Pitzer Center for Theoretical Chemistry and Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Science Division
- Univ. of California, Berkeley, CA (United States). Kenneth S. Pitzer Center for Theoretical Chemistry and Dept. of Chemistry
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1434021
- Alternate Identifier(s):
- OSTI ID: 1420021
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 148; Journal Issue: 6; Related Information: © 2018 Author(s).; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 74 ATOMIC AND MOLECULAR PHYSICS; hydrogen bonding; intermolecular forces; excitation energies; Doppler effect; self consistent field methods; configuration interaction; time dependent density functional theory; chemical compounds; electrostatics
Citation Formats
Ge, Qinghui, Mao, Yuezhi, and Head-Gordon, Martin. Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals. United States: N. p., 2018.
Web. doi:10.1063/1.5017510.
Ge, Qinghui, Mao, Yuezhi, & Head-Gordon, Martin. Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals. United States. https://doi.org/10.1063/1.5017510
Ge, Qinghui, Mao, Yuezhi, and Head-Gordon, Martin. Wed .
"Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals". United States. https://doi.org/10.1063/1.5017510. https://www.osti.gov/servlets/purl/1434021.
@article{osti_1434021,
title = {Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals},
author = {Ge, Qinghui and Mao, Yuezhi and Head-Gordon, Martin},
abstractNote = {An energy decomposition analysis (EDA) scheme is developed for understanding the intermolecular interaction involving molecules in their excited states. The EDA utilizes absolutely localized molecular orbitals to define intermediate states and is compatible with excited state methods based on linear response theory such as configuration interaction singles and time-dependent density functional theory. The shift in excitation energy when an excited molecule interacts with the environment is decomposed into frozen, polarization, and charge transfer contributions, and the frozen term can be further separated into Pauli repulsion and electrostatics. These terms can then be added to their counterparts obtained from the ground state EDA to form a decomposition of the total interaction energy. The EDA scheme is applied to study a variety of systems, including some model systems to demonstrate the correct behavior of all the proposed energy components as well as more realistic systems such as hydrogen-bonding complexes (e.g., formamide-water, pyridine/pyrimidine-water) and halide (F-,Cl-)-water clusters that involve charge-transfer-to-solvent excitations.},
doi = {10.1063/1.5017510},
journal = {Journal of Chemical Physics},
number = 6,
volume = 148,
place = {United States},
year = {Wed Feb 14 00:00:00 EST 2018},
month = {Wed Feb 14 00:00:00 EST 2018}
}
Web of Science
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