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1. Ab Initio Characterization of the Weakly Bound Anions ClOO- and ArCl-
Published: 8/1/2003
Author: Karl K Irikura
Abstract: Experimental studies of the energetics and vibrational spectrum of the chloroperoxyl radical, ClOO, are contradictory. The most recent experiment accessed the radical by photodetachment of the corresponding anion, ClOO^u-^. The present study uses b ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831859

2. Ab Initio Ionization and Excitation Spectra Involving IO X^u2^II and IO^u+^ (X^u3^{Sigma}, a^u1^{Delta}b^1^(Sigma)^u+^)
Published: 12/1/1997
Authors: P Laszlo Hassanzadeh, Karl K Irikura, R D Johnson iii
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=100428

3. Acetylacetonate (acac) Anion in the Gas Phase: Predicted Vibrational Spectra and Photodetachment Energies
Published: 9/1/1998
Author: Karl K Irikura
Abstract: The geometry and vibrational spectrum of the gas-phase acetylacetonate anion [acac-; (CH^d3^CO)^d2^CH^u-^] are predicted using ab initio molecular orbital theory. At the MP2/6-31+G**//HF/6-31+G* level there are three stable conformers. In order of ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831509

4. Acetylacetonate acac Anion in the Gas Phase: Predicted Vibrational Spectra and Photodetachment Energies
Published: 12/1/1999
Author: Karl K Irikura
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=100700

5. Aminoxyl (nitroxyl)Radicals in the Decomposition of RDX
Published: 5/13/2008
Author: Karl K Irikura
Abstract: The explosive RDX (1,3,5-trinitrohexahydro-s-triazine) is thought to decompose by homolytic N-N bond cleavage, among other possible initiation reactions.  Quantum chemistry calculations show that the resulting aminyl radical can abstract an oxyg ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832241

6. Comment on The Reaction HCl+ + CF4 HCF4+ + Cl: Implications for the Heat of Formation of CF3+ (Ferguson et al., JCP 118, 2130, 2003)
Published: Date unknown
Author: Karl K Irikura
Abstract: Prompted by the suggestion that entropy is important in gas-phase ion-molecule reactions, Ferguson et al. recently re-examined the reaction between HCl+ and CF4 (Ferguson et al., JCP 118, 2130, 2003). Both the rate of the reaction and the products f ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831912

7. Computational Thermochemistry
Published: 2/1/1998
Author: Karl K Irikura
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=901956

8. Electron ionization and gas-phase ion molecule reactions of methylcyclohexane
Published: 11/9/2010
Authors: C. Q. Jiao, Karl K Irikura, S, F Adams, A Garscadden
Abstract: Absolute cross sections for electron impact ionization of methylcyclohexane (MCH, C^d7^H^d14^) are measured as a function of the electron energy in a range of 10 to 200 eV. The reactions between selected hydrocarbon ions with MCH, mainly via hydride ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906638

9. Electron-Impact Ionization Cross Section Database (Version 2.0)
Published: 9/1/2000
Authors: Yong Sik Kim, Karl K Irikura, M E Rudd, D Zucker, M A. Zucker, J S Coursey, Karen J Olsen, G G Wiersma
Abstract: This is a database primarily of total ionization cross sections of molecules by electron impact. The database also includes cross sections for a small number of atoms and energy distributions of ejected electrons for H, He, and H^d2^. The cross secti ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=840017

10. Electron-Impact Ionization Cross Sections for Polyatomic Molecules, Radicals, and Ions
Published: 3/1/2000
Authors: Yong Sik Kim, Karl K Irikura
Abstract: The binary-encounter-Bethe (BEB) model for calculating electron-impact ionization cross sections for molecules is described with emphasis on polyatomic molecules and their radicals and ions. The BEB model provides an analytic formula for the cross s ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831643



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