Calculation of mean excitation energies

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

Standard

Calculation of mean excitation energies. / Sauer, Stephan P. A.; Sabin, John R.; Oddershede, Jens.

Rufus Ritchie, A Gentleman and A Scholar. Vol. 80 2019. p. 225-245 (Advances in Quantum Chemistry).

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

Harvard

Sauer, SPA, Sabin, JR & Oddershede, J 2019, Calculation of mean excitation energies. in Rufus Ritchie, A Gentleman and A Scholar. vol. 80, Advances in Quantum Chemistry, pp. 225-245. https://doi.org/10.1016/bs.aiq.2019.06.003

APA

Sauer, S. P. A., Sabin, J. R., & Oddershede, J. (2019). Calculation of mean excitation energies. In Rufus Ritchie, A Gentleman and A Scholar (Vol. 80, pp. 225-245). Advances in Quantum Chemistry https://doi.org/10.1016/bs.aiq.2019.06.003

Vancouver

Sauer SPA, Sabin JR, Oddershede J. Calculation of mean excitation energies. In Rufus Ritchie, A Gentleman and A Scholar. Vol. 80. 2019. p. 225-245. (Advances in Quantum Chemistry). https://doi.org/10.1016/bs.aiq.2019.06.003

Author

Sauer, Stephan P. A. ; Sabin, John R. ; Oddershede, Jens. / Calculation of mean excitation energies. Rufus Ritchie, A Gentleman and A Scholar. Vol. 80 2019. pp. 225-245 (Advances in Quantum Chemistry).

Bibtex

@inbook{e8c57ae9379041ad98333ea88e46ad8c,
title = "Calculation of mean excitation energies",
abstract = "We present a review of calculations of mean excitation energies of small molecules, atoms and their ions using the Random-Phase Approximation. We discuss the relationship with other calculations and we propose several simple rules that may be used to estimate mean excitation energies of cations and singly charged anions. We conclude that the accuracy of the mean excitation energies obtained using this method in terms of choice of basis sets and inclusion of electron correlation is enough to obtain experimental accuracy of stopping powers of gas phase small molecules, atoms and their ions.",
keywords = "Faculty of Science, Mean excitation energy, Stopping Power, random phase approximation",
author = "Sauer, {Stephan P. A.} and Sabin, {John R.} and Jens Oddershede",
year = "2019",
month = nov,
day = "29",
doi = "10.1016/bs.aiq.2019.06.003",
language = "English",
isbn = "9780128171851",
volume = "80",
series = "Advances in Quantum Chemistry",
publisher = "Academic Press",
pages = "225--245",
booktitle = "Rufus Ritchie, A Gentleman and A Scholar",

}

RIS

TY - CHAP

T1 - Calculation of mean excitation energies

AU - Sauer, Stephan P. A.

AU - Sabin, John R.

AU - Oddershede, Jens

PY - 2019/11/29

Y1 - 2019/11/29

N2 - We present a review of calculations of mean excitation energies of small molecules, atoms and their ions using the Random-Phase Approximation. We discuss the relationship with other calculations and we propose several simple rules that may be used to estimate mean excitation energies of cations and singly charged anions. We conclude that the accuracy of the mean excitation energies obtained using this method in terms of choice of basis sets and inclusion of electron correlation is enough to obtain experimental accuracy of stopping powers of gas phase small molecules, atoms and their ions.

AB - We present a review of calculations of mean excitation energies of small molecules, atoms and their ions using the Random-Phase Approximation. We discuss the relationship with other calculations and we propose several simple rules that may be used to estimate mean excitation energies of cations and singly charged anions. We conclude that the accuracy of the mean excitation energies obtained using this method in terms of choice of basis sets and inclusion of electron correlation is enough to obtain experimental accuracy of stopping powers of gas phase small molecules, atoms and their ions.

KW - Faculty of Science

KW - Mean excitation energy

KW - Stopping Power

KW - random phase approximation

U2 - 10.1016/bs.aiq.2019.06.003

DO - 10.1016/bs.aiq.2019.06.003

M3 - Book chapter

SN - 9780128171851

VL - 80

T3 - Advances in Quantum Chemistry

SP - 225

EP - 245

BT - Rufus Ritchie, A Gentleman and A Scholar

ER -

ID: 230903323