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Search Publications by: Karl K. Irikura (Fed)

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Displaying 26 - 50 of 54

The Reaction of BF 3 with H 2 O Infrared Spectrum of BF 2 OH Trapped in Solid Neon

October 1, 2000
Author(s)
Marilyn E. Jacox, Karl K. Irikura, Warren E. Thompson
When a Ne:BF 3 sample is passed through a long stainless steel deposition line before being frozen onto a cryogenic observation surface maintained at approximately 5 K, the infrared spectrum of the resulting deposit includes prominent absorptions assigned

Electron-Impact Ionization Cross Section Database (Version 2.0)

September 1, 2000
Author(s)
Yong-Ki Kim, Karl Irikura, M E. Rudd, D Zucker, M A. Zucker, J S. Coursey, Karen J. Olsen, G G. Wiersma
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 2 . The cross sections

Electron-Impact Total Ionization Cross Sections of SF x (x = 1-5)

July 1, 2000
Author(s)
M A. Ali, Karl Irikura, Yong Sik Kim
Total cross sections for electron impact ionization are necessary quantities for numerical modeling of plasma chemistry and for quantitative mass-spectrometric gas analysis. Theoretical cross sections for SF, SF 2 , SF 3 , SF 4 , and SF 5 are calculated by

Electron-Impact Total Ionization Cross Sections of Molecular Ions

March 1, 2000
Author(s)
Yong Sik Kim, Karl Irikura, M A. Ali
The Binary-Encounter-Bethe (BEB) model for electron-impact total ionization cross sections of neutral molecules has been modified for molecular ions. The total ionization cross section for H + 2 , N + 2 , CD + , and CO+ from the modified BEB formula are

Extracting Thermochemical Information From Ab Initio Data

November 1, 1999
Author(s)
Karl K. Irikura
These are two lectures delivered at the NATO ASI on Energetics of Stable Molecules and Reactive Intermediates, Castelo Branco, Portugal, July 1998. They have been lightly edited and converted to HTML for electronic publication. Text for review is at the

Predicting Unexpected Chemical Reactions by Isopotential Searching

October 1, 1999
Author(s)
Karl K. Irikura, Russell D. Johnson III
The reactions of a chemical system are dictated by the corresponding potential energy surface (PES). Since reasonably accurate PESs are now available from quantum chemical calculations, a great deal of chemistry can, in principle, be predicted using

Systematic Errors in ab Initio Bond Dissociation Energies

August 1, 1998
Author(s)
Karl K. Irikura
Bond dissociation energies (D o ) for 41 small molecules were calculated at 19 levels of ab initio theory up to CCSD(T)/cc-pVTZ, using geometries and vibrational zero-point energies from B3LYP/6-31G* hybrid density-functional calculations. Empirical