Bond correction factors and their applications to the calculation of molecular mean excitation energies

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Standard

Bond correction factors and their applications to the calculation of molecular mean excitation energies. / Sauer, Stephan P. A.; Sabin, John R.; Oddershede, Jens.

I: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Bind 468, 2020, s. 28-36.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Harvard

Sauer, SPA, Sabin, JR & Oddershede, J 2020, 'Bond correction factors and their applications to the calculation of molecular mean excitation energies', Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, bind 468, s. 28-36. https://doi.org/10.1016/j.nimb.2020.02.021

APA

Sauer, S. P. A., Sabin, J. R., & Oddershede, J. (2020). Bond correction factors and their applications to the calculation of molecular mean excitation energies. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 468, 28-36. https://doi.org/10.1016/j.nimb.2020.02.021

Vancouver

Sauer SPA, Sabin JR, Oddershede J. Bond correction factors and their applications to the calculation of molecular mean excitation energies. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2020;468:28-36. https://doi.org/10.1016/j.nimb.2020.02.021

Author

Sauer, Stephan P. A. ; Sabin, John R. ; Oddershede, Jens. / Bond correction factors and their applications to the calculation of molecular mean excitation energies. I: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2020 ; Bind 468. s. 28-36.

Bibtex

@article{41b0ba3cc8074baa98a704ec217e6297,
title = "Bond correction factors and their applications to the calculation of molecular mean excitation energies",
abstract = "We report bond correction factors that can be used to calculate molecular mean excitation energies including the effects of chemical bonding. The calculations are based on an extension of Bragg’s rule. We report results for several bonds – neutral and charged - involving gas phase atoms in the first, second and third row of the periodic system. The bond correction factors are dimensionless and turn out to be nearly constant and of the order 1-2. The method is applied to the calculations of mean excitation energies of linear hydrocarbons, amino acids and molecules and molecular ions of astrophysical interest. Examples show that chemical binding effects increase the molecular mean excitation energies with between 4 {\%} to 15 {\%}, smallest for linear, unsaturated molecules and largest for molecules with longer aliphatic chains.",
keywords = "Faculty of Science, Mean excitation energy, Bragg's rule, stopping power, random phase approximation",
author = "Sauer, {Stephan P. A.} and Sabin, {John R.} and Jens Oddershede",
year = "2020",
doi = "10.1016/j.nimb.2020.02.021",
language = "English",
volume = "468",
pages = "28--36",
journal = "Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms",
issn = "0168-583X",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Bond correction factors and their applications to the calculation of molecular mean excitation energies

AU - Sauer, Stephan P. A.

AU - Sabin, John R.

AU - Oddershede, Jens

PY - 2020

Y1 - 2020

N2 - We report bond correction factors that can be used to calculate molecular mean excitation energies including the effects of chemical bonding. The calculations are based on an extension of Bragg’s rule. We report results for several bonds – neutral and charged - involving gas phase atoms in the first, second and third row of the periodic system. The bond correction factors are dimensionless and turn out to be nearly constant and of the order 1-2. The method is applied to the calculations of mean excitation energies of linear hydrocarbons, amino acids and molecules and molecular ions of astrophysical interest. Examples show that chemical binding effects increase the molecular mean excitation energies with between 4 % to 15 %, smallest for linear, unsaturated molecules and largest for molecules with longer aliphatic chains.

AB - We report bond correction factors that can be used to calculate molecular mean excitation energies including the effects of chemical bonding. The calculations are based on an extension of Bragg’s rule. We report results for several bonds – neutral and charged - involving gas phase atoms in the first, second and third row of the periodic system. The bond correction factors are dimensionless and turn out to be nearly constant and of the order 1-2. The method is applied to the calculations of mean excitation energies of linear hydrocarbons, amino acids and molecules and molecular ions of astrophysical interest. Examples show that chemical binding effects increase the molecular mean excitation energies with between 4 % to 15 %, smallest for linear, unsaturated molecules and largest for molecules with longer aliphatic chains.

KW - Faculty of Science

KW - Mean excitation energy

KW - Bragg's rule

KW - stopping power

KW - random phase approximation

U2 - 10.1016/j.nimb.2020.02.021

DO - 10.1016/j.nimb.2020.02.021

M3 - Journal article

VL - 468

SP - 28

EP - 36

JO - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

SN - 0168-583X

ER -

ID: 236185648