Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route
Abstract
We present a reliable and cost-effective procedure for the inclusion of anharmonic effects in excited-state energies and spectroscopic intensities by means of second-order vibrational perturbation theory. This development is made possible thanks to newly available excited-state analytic Hessians and properties within the time-dependent density functional theory framework. As illustrated in this work, by taking advantage of such algorithmic developments, it is possible to perform calculations of excited-state infrared spectra of medium-large isolated molecular systems, with anharmonicity effects included in both the energy and property surfaces. We also explore the use of this procedure for the inclusion of anharmonic effects in the simulation of vibronic bandshapes of electronic spectra, and compare the results with previous, more approximate models.
- Authors:
-
- Scuola Normale Superiore (SNS), Pisa (Italy)
- Univ. of Washington, Seattle, WA (United States). Dept. of Chemistry
- UOS of Pisa (Italy). Inst. of Chemistry of Organometallic Compounds and Italian National Research Council (ICCOM-CNR)
- Gaussian, Inc., Wallingford, CT (United States)
- Publication Date:
- Research Org.:
- Univ. of Washington, Seattle, WA (United States)
- Sponsoring Org.:
- European Research Council (ERC); Ministry of Education, Universities and Research (MIUR) (Italy); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1463086
- Alternate Identifier(s):
- OSTI ID: 1594479
- Grant/Contract Number:
- SC0006863; 320951; 20129ZFHFE; XBZ5YA; F59J3R; CHE-1565520
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Theory and Computation
- Additional Journal Information:
- Journal Volume: 13; Journal Issue: 6; Journal ID: ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Egidi, Franco, Williams-Young, David B., Baiardi, Alberto, Bloino, Julien, Scalmani, Giovanni, Frisch, Michael J., Li, Xiaosong, and Barone, Vincenzo. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route. United States: N. p., 2017.
Web. doi:10.1021/acs.jctc.7b00218.
Egidi, Franco, Williams-Young, David B., Baiardi, Alberto, Bloino, Julien, Scalmani, Giovanni, Frisch, Michael J., Li, Xiaosong, & Barone, Vincenzo. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route. United States. https://doi.org/10.1021/acs.jctc.7b00218
Egidi, Franco, Williams-Young, David B., Baiardi, Alberto, Bloino, Julien, Scalmani, Giovanni, Frisch, Michael J., Li, Xiaosong, and Barone, Vincenzo. Fri .
"Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route". United States. https://doi.org/10.1021/acs.jctc.7b00218. https://www.osti.gov/servlets/purl/1463086.
@article{osti_1463086,
title = {Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route},
author = {Egidi, Franco and Williams-Young, David B. and Baiardi, Alberto and Bloino, Julien and Scalmani, Giovanni and Frisch, Michael J. and Li, Xiaosong and Barone, Vincenzo},
abstractNote = {We present a reliable and cost-effective procedure for the inclusion of anharmonic effects in excited-state energies and spectroscopic intensities by means of second-order vibrational perturbation theory. This development is made possible thanks to newly available excited-state analytic Hessians and properties within the time-dependent density functional theory framework. As illustrated in this work, by taking advantage of such algorithmic developments, it is possible to perform calculations of excited-state infrared spectra of medium-large isolated molecular systems, with anharmonicity effects included in both the energy and property surfaces. We also explore the use of this procedure for the inclusion of anharmonic effects in the simulation of vibronic bandshapes of electronic spectra, and compare the results with previous, more approximate models.},
doi = {10.1021/acs.jctc.7b00218},
journal = {Journal of Chemical Theory and Computation},
number = 6,
volume = 13,
place = {United States},
year = {Fri Apr 28 00:00:00 EDT 2017},
month = {Fri Apr 28 00:00:00 EDT 2017}
}
Web of Science
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