Journal of Chemical Physics, volume 154, issue 10, pages 104117
Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking
Publication type: Journal Article
Publication date: 2021-03-10
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Computational schemes for comprehensive studies of molecular electron-attached states and the calculation of electron affinities (EAs) are formulated and implemented employing the intermediate state representation (ISR) formalism and the algebraic–diagrammatic construction approximation for the electron propagator (EA-ADC). These EA-ADC(n)/ISR(m) schemes allow for a consistent treatment of not only electron affinities and pole strengths up to third-order of perturbation theory (n = 3) but also one-electron properties of electron-attached states up to second order (m = 2). The EA-ADC/ISR equations were implemented in the Q-Chem program for Ŝz-adapted intermediate states, allowing also open-shell systems to be studied using unrestricted Hartree–Fock references. For benchmarking of the EA-(U)ADC/ISR schemes, EAs and dipole moments of various electron-attached states of small closed- and open-shell molecules were computed and compared to full configuration interaction data. As an illustrative example, EA-ADC(3)/ISR(2) has been applied to the thymine–thymine (6–4) DNA photolesion.
Citations by journals
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Journal of Chemical Physics
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6 publications, 40%
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4 publications, 26.67%
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Journal of Physical Chemistry A
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1 publication, 6.67%
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Citations by publishers
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
6 publications, 40%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
6 publications, 40%
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Taylor & Francis
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1 publication, 6.67%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 6.67%
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- We do not take into account publications that without a DOI.
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Dempwolff A. L. et al. Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking // Journal of Chemical Physics. 2021. Vol. 154. No. 10. p. 104117.
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Dempwolff A. L., Belogolova A. M., Trofimov A. B., Dreuw A. Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking // Journal of Chemical Physics. 2021. Vol. 154. No. 10. p. 104117.
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TY - JOUR
DO - 10.1063/5.0043337
UR - https://doi.org/10.1063%2F5.0043337
TI - Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking
T2 - Journal of Chemical Physics
AU - Dempwolff, Adrian L
AU - Belogolova, Alexandra M
AU - Trofimov, A B
AU - Dreuw, Andreas
PY - 2021
DA - 2021/03/10 00:00:00
PB - American Institute of Physics (AIP)
SP - 104117
IS - 10
VL - 154
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2021_Dempwolff,
author = {Adrian L Dempwolff and Alexandra M Belogolova and A B Trofimov and Andreas Dreuw},
title = {Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking},
journal = {Journal of Chemical Physics},
year = {2021},
volume = {154},
publisher = {American Institute of Physics (AIP)},
month = {mar},
url = {https://doi.org/10.1063%2F5.0043337},
number = {10},
pages = {104117},
doi = {10.1063/5.0043337}
}
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Dempwolff, Adrian L., et al. “Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking.” Journal of Chemical Physics, vol. 154, no. 10, Mar. 2021, p. 104117. https://doi.org/10.1063%2F5.0043337.
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