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Title: A nonlocal, ab initio model of dissociative electron attachment and vibrational excitation of NO

Abstract

We present the results of an ab initio study of elastic scattering and vibrational excitation of NO by electron impact in the low-energy (0-2 eV) region where the cross sections are dominated by resonance contributions. The 3Sigma-, 1Delta and 1Sigma+ NO- resonance lifetimes are taken from our earlier study [Phys. Rev. A 69, 062711 (2004)], but the resonance energies used here are obtained from new configuration-interaction studies. Here we employ a more elaborate nonlocal treatment of the nuclear dynamics, which is found to remedy the principal deficiencies of the local complex potential model we employed in our earlier study, and gives cross sections in better agreement with the most recent experiments. We also present cross sections for dissociative electron attachment to NO leading to groundstate products. The calculations show that, while the peak cross sections starting from NO in its ground vibrational state are very small, the cross sections are extremely sensitive to vibrational excitation of the target and should be readily observable for target NO molecules excited to v = 10 and above.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Director. Office of Science. Office of Basic Energy Sciences. Chemical Sciences Geosciences and Biosciences Division; National Science Foundation Grant PHY-99-87877
OSTI Identifier:
842689
Report Number(s):
LBNL-57233
R&D Project: 409601; TRN: US0503634
DOE Contract Number:  
AC03-76SF00098
Resource Type:
Journal Article
Resource Relation:
Other Information: Journal Publication Date: 05/2005
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; CONFIGURATION INTERACTION; CROSS SECTIONS; ELASTIC SCATTERING; ELECTRON ATTACHMENT; ELECTRONS; EXCITATION; RESONANCE; TARGETS; VIBRATIONAL STATES

Citation Formats

Trevisan, Cynthia S, Houfek, Karel, Zhang, Zhiyong, Orel, Ann E, McCurdy, C William, and Rescigno, Thomas N. A nonlocal, ab initio model of dissociative electron attachment and vibrational excitation of NO. United States: N. p., 2005. Web. doi:10.1103/PhysRevA.71.052714.
Trevisan, Cynthia S, Houfek, Karel, Zhang, Zhiyong, Orel, Ann E, McCurdy, C William, & Rescigno, Thomas N. A nonlocal, ab initio model of dissociative electron attachment and vibrational excitation of NO. United States. https://doi.org/10.1103/PhysRevA.71.052714
Trevisan, Cynthia S, Houfek, Karel, Zhang, Zhiyong, Orel, Ann E, McCurdy, C William, and Rescigno, Thomas N. 2005. "A nonlocal, ab initio model of dissociative electron attachment and vibrational excitation of NO". United States. https://doi.org/10.1103/PhysRevA.71.052714. https://www.osti.gov/servlets/purl/842689.
@article{osti_842689,
title = {A nonlocal, ab initio model of dissociative electron attachment and vibrational excitation of NO},
author = {Trevisan, Cynthia S and Houfek, Karel and Zhang, Zhiyong and Orel, Ann E and McCurdy, C William and Rescigno, Thomas N},
abstractNote = {We present the results of an ab initio study of elastic scattering and vibrational excitation of NO by electron impact in the low-energy (0-2 eV) region where the cross sections are dominated by resonance contributions. The 3Sigma-, 1Delta and 1Sigma+ NO- resonance lifetimes are taken from our earlier study [Phys. Rev. A 69, 062711 (2004)], but the resonance energies used here are obtained from new configuration-interaction studies. Here we employ a more elaborate nonlocal treatment of the nuclear dynamics, which is found to remedy the principal deficiencies of the local complex potential model we employed in our earlier study, and gives cross sections in better agreement with the most recent experiments. We also present cross sections for dissociative electron attachment to NO leading to groundstate products. The calculations show that, while the peak cross sections starting from NO in its ground vibrational state are very small, the cross sections are extremely sensitive to vibrational excitation of the target and should be readily observable for target NO molecules excited to v = 10 and above.},
doi = {10.1103/PhysRevA.71.052714},
url = {https://www.osti.gov/biblio/842689}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Feb 01 00:00:00 EST 2005},
month = {Tue Feb 01 00:00:00 EST 2005}
}