### Abstract

This paper describes the application of the modified additivity rule (MAR) to the calculation of total (counting) electron-impact ionization cross sections of complex molecules with sum formulas of the form A_{x}B_{y}, A_{x}B_{y}C_{z}, and A_{p}B_{s}C_{t}D_{u}. The MAR incorporates weighting factors for the contributions to the molecular ionization cross section from the ionization cross sections of the constituent atoms, which depend explicitly on the atomic radii and the effective number of atomic electrons except for a few special cases (hydrides where the other constituent atom has a radius smaller than the radius of the H atom and species where both constituent atoms have radii smaller than the radius of the H atom), where the weighting factors depend only on the atomic radii ie., on geometric effects. A comprehensive comparison of the predictions of the modified additivity rule with available experimental data and with other theoretical predictions is presented.

Original language | English (US) |
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Pages (from-to) | 8819-8826 |

Number of pages | 8 |

Journal | Journal of Physical Chemistry A |

Volume | 102 |

Issue number | 45 |

State | Published - Nov 5 1998 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*Journal of Physical Chemistry A*,

*102*(45), 8819-8826.

**Application of the modified additivity rule to the calculation of electron-impact ionization cross sections of complex molecules.** / Deutsch, H.; Becker, K.; Basner, R.; Schmidt, M.; Märk, T. D.

Research output: Contribution to journal › Article

*Journal of Physical Chemistry A*, vol. 102, no. 45, pp. 8819-8826.

}

TY - JOUR

T1 - Application of the modified additivity rule to the calculation of electron-impact ionization cross sections of complex molecules

AU - Deutsch, H.

AU - Becker, K.

AU - Basner, R.

AU - Schmidt, M.

AU - Märk, T. D.

PY - 1998/11/5

Y1 - 1998/11/5

N2 - This paper describes the application of the modified additivity rule (MAR) to the calculation of total (counting) electron-impact ionization cross sections of complex molecules with sum formulas of the form AxBy, AxByCz, and ApBsCtDu. The MAR incorporates weighting factors for the contributions to the molecular ionization cross section from the ionization cross sections of the constituent atoms, which depend explicitly on the atomic radii and the effective number of atomic electrons except for a few special cases (hydrides where the other constituent atom has a radius smaller than the radius of the H atom and species where both constituent atoms have radii smaller than the radius of the H atom), where the weighting factors depend only on the atomic radii ie., on geometric effects. A comprehensive comparison of the predictions of the modified additivity rule with available experimental data and with other theoretical predictions is presented.

AB - This paper describes the application of the modified additivity rule (MAR) to the calculation of total (counting) electron-impact ionization cross sections of complex molecules with sum formulas of the form AxBy, AxByCz, and ApBsCtDu. The MAR incorporates weighting factors for the contributions to the molecular ionization cross section from the ionization cross sections of the constituent atoms, which depend explicitly on the atomic radii and the effective number of atomic electrons except for a few special cases (hydrides where the other constituent atom has a radius smaller than the radius of the H atom and species where both constituent atoms have radii smaller than the radius of the H atom), where the weighting factors depend only on the atomic radii ie., on geometric effects. A comprehensive comparison of the predictions of the modified additivity rule with available experimental data and with other theoretical predictions is presented.

UR - http://www.scopus.com/inward/record.url?scp=0000668833&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000668833&partnerID=8YFLogxK

M3 - Article

VL - 102

SP - 8819

EP - 8826

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 45

ER -