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Title: Charge transfer and electronic excitation in collisions of protons with water molecules below 10 keV

Abstract

Charge transfer and electronic excitation processes for H{sup +}+H{sub 2}O collisions are investigated theoretically below 10 keV. Molecular-orbital close-coupling approach is employed for scattering dynamics, while an ab initio multireference single- and double-configuration interaction method is used for the determination of molecular states. The present results for charge transfer show rather weak energy dependence in the energy range from 10 keV down to a few tens of eV with very slowly varying cross-section value of 4-13x10{sup -16} cm{sup 2}, and are found to be in excellent agreement with experimental measurements by Lindsay et al. [Phys. Rev. A 55, 3945 (1997)] where the energy in the experiment and theory overlaps. The electronic-excitation cross sections are found to be much smaller than those for the charge transfer, but increase rapidly and become comparable to charge transfer at a few keV. Most of the water molecular ions and excited species produced in the collision are unstable and soon undergo dissociation; some insight into the fragmentation process and the fragmented species is given.

Authors:
; ; ; ; ; ;  [1];  [2];  [3]
  1. Graduate School of Sciences, Kyushu University, Fukuoka 812-8581 (Japan)
  2. (Japan)
  3. (Germany)
Publication Date:
OSTI Identifier:
20982120
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 75; Journal Issue: 2; Other Information: DOI: 10.1103/PhysRevA.75.022706; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; CHARGE EXCHANGE; CONFIGURATION INTERACTION; COUPLING; CROSS SECTIONS; DISSOCIATION; ENERGY DEPENDENCE; EXCITATION; FRAGMENTATION; HYDROGEN IONS 1 MINUS; ION-MOLECULE COLLISIONS; KEV RANGE 01-10; MOLECULAR IONS; MOLECULAR ORBITAL METHOD; MOLECULES; PROTONS; SCATTERING; WATER

Citation Formats

Mada, Shogo, Hida, Ken-nosuke, Kimura, Mineo, Pichl, Lukas, Liebermann, Heinz-Peter, Li, Yan, Buenker, Robert J., Division of Natural Sciences, International Christian University, Osawa 3-10-2, Mitaka, Tokyo 181-8585, and Fachbereich C-Mathematik und Naturwissenschaften, Bergische Universitaet Wuppertal, D-42119 Wuppertal. Charge transfer and electronic excitation in collisions of protons with water molecules below 10 keV. United States: N. p., 2007. Web. doi:10.1103/PHYSREVA.75.022706.
Mada, Shogo, Hida, Ken-nosuke, Kimura, Mineo, Pichl, Lukas, Liebermann, Heinz-Peter, Li, Yan, Buenker, Robert J., Division of Natural Sciences, International Christian University, Osawa 3-10-2, Mitaka, Tokyo 181-8585, & Fachbereich C-Mathematik und Naturwissenschaften, Bergische Universitaet Wuppertal, D-42119 Wuppertal. Charge transfer and electronic excitation in collisions of protons with water molecules below 10 keV. United States. doi:10.1103/PHYSREVA.75.022706.
Mada, Shogo, Hida, Ken-nosuke, Kimura, Mineo, Pichl, Lukas, Liebermann, Heinz-Peter, Li, Yan, Buenker, Robert J., Division of Natural Sciences, International Christian University, Osawa 3-10-2, Mitaka, Tokyo 181-8585, and Fachbereich C-Mathematik und Naturwissenschaften, Bergische Universitaet Wuppertal, D-42119 Wuppertal. Thu . "Charge transfer and electronic excitation in collisions of protons with water molecules below 10 keV". United States. doi:10.1103/PHYSREVA.75.022706.
@article{osti_20982120,
title = {Charge transfer and electronic excitation in collisions of protons with water molecules below 10 keV},
author = {Mada, Shogo and Hida, Ken-nosuke and Kimura, Mineo and Pichl, Lukas and Liebermann, Heinz-Peter and Li, Yan and Buenker, Robert J. and Division of Natural Sciences, International Christian University, Osawa 3-10-2, Mitaka, Tokyo 181-8585 and Fachbereich C-Mathematik und Naturwissenschaften, Bergische Universitaet Wuppertal, D-42119 Wuppertal},
abstractNote = {Charge transfer and electronic excitation processes for H{sup +}+H{sub 2}O collisions are investigated theoretically below 10 keV. Molecular-orbital close-coupling approach is employed for scattering dynamics, while an ab initio multireference single- and double-configuration interaction method is used for the determination of molecular states. The present results for charge transfer show rather weak energy dependence in the energy range from 10 keV down to a few tens of eV with very slowly varying cross-section value of 4-13x10{sup -16} cm{sup 2}, and are found to be in excellent agreement with experimental measurements by Lindsay et al. [Phys. Rev. A 55, 3945 (1997)] where the energy in the experiment and theory overlaps. The electronic-excitation cross sections are found to be much smaller than those for the charge transfer, but increase rapidly and become comparable to charge transfer at a few keV. Most of the water molecular ions and excited species produced in the collision are unstable and soon undergo dissociation; some insight into the fragmentation process and the fragmented species is given.},
doi = {10.1103/PHYSREVA.75.022706},
journal = {Physical Review. A},
number = 2,
volume = 75,
place = {United States},
year = {Thu Feb 15 00:00:00 EST 2007},
month = {Thu Feb 15 00:00:00 EST 2007}
}