Take a sneak peek at the new NIST.gov and let us know what you think!
(Please note: some content may not be complete on the beta site.).

View the beta site
NIST logo

Publications Portal

You searched on: Author: karl irikura

Displaying records 11 to 20 of 53 records.
Resort by: Date / Title

11. Experimental Vibrational Zero-Point Energies: Diatomic Molecules
Published: 4/18/2007
Author: Karl K Irikura
Abstract: Vibrational zero-point energies (ZPEs), as determined from published spectroscopic constants, are derived for 85 diatomic molecules. Standard uncertainties are also provided, including estimated contributions from bias as well as the statistical unc ...

12. Is NO^d3^ Formed During the Decomposition of Nitramine Explosives?
Published: 12/21/2006
Authors: Karl K Irikura, Russell D Johnson III
Abstract: Quantum chemistry calculations reveal that it is both thermodynamically and kinetically reasonable to produce NO3 (nitrate radical) during the thermal decomposition of RDX (1,3,5-trinitrohexahydro-s-triazine) and other nitramines. However, experimen ...

13. Multi-Determinant Trial Functions in the Determination of the Dissociation Energy of the Beryllium Dimer: A Quantum Monte Carlo Study
Published: 9/1/2006
Authors: J A. W. Harkless, Karl K Irikura
Abstract: Both variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo (DMC) are used to estimate the dissociation energy of Be2. The effect of using single- and multi-reference trial functions on the quality of the Monte Carlo estimates is investig ...

14. Performance of Binary-Encounter Bethe (BEB) Theory for Electron-Impact Ionization Cross-Sections of Molecules Containing Heavy Elements (Z > 10)
Published: 12/20/2005
Authors: Gregory Scott, Karl K Irikura
Abstract: The binary-encounter-Bethe (BEB) theory developed by Kim and coworkers has been successful for computing electron-impact ionization cross-sections of many molecules. However, some recent publications have stated that BEB theory performs poorly for m ...

15. Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies
Published: 9/1/2005
Authors: Karl K Irikura, Russell D Johnson III, Raghu N Kacker
Abstract: Vibrational frequencies determined from ab initio calculations are often scaled by empirical factors. An empirical scaling factor partially compensates for the errors arising from vibrational anharmonicity and incomplete treatment of electron correl ...

16. Mass Scaling for Vibrational Frequencies from ab Initio Calculations
Published: 2/1/2005
Author: Karl K Irikura

17. Uncertainty Associated With Virtual Measurements From Computational Quantum Chemistry Models Using the Guide to the Expression of Uncertainty in Measurement
Published: 9/1/2004
Authors: Karl K Irikura, Russell D Johnson III, Raghu N Kacker
Abstract: The output of a computer model for the value of a measurand is frequently referred to as a virtual measurement to distinguish it from a physical measurement determined from laboratory experiments. Any measurement, physical or virtual, is incomplete ...

18. 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 ...

19. Electron-Impact Total Ionization Cross-Sections of the Chlorofluoromethanes
Published: 1/1/2003
Authors: Karl K Irikura, M A Ali, Yong Sik Kim
Abstract: Electron-impact total ionization cross sections for CCl^d3^F (Freon 11), CCl^d2^F^d2^ (Freon 12), CClF^d3^ (Freon 13), CHCl^d2^F (Freon 21), CHClF^d2^ (Freon 22), and CH^d2^ClF (Freon 31) are calculated using the Binary-Encounter-Bethe (BEB) theoreti ...

20. New Empirical Procedures for Improving Ab Initio Energetics
Published: 10/1/2002
Author: Karl K Irikura
Abstract: Empirical schemes are developed for correcting the energies resulting from a moderately high-level abinitio calculation. Each method involves only a few adjustable parameters, which are determined by fitting a set of 31 high-spin atomization energie ...

Search NIST-wide:

(Search abstract and keywords)

Last Name:
First Name:

Special Publications:

Looking for a NIST Special Publication (NIST SP Series)? Place the series number and dash in the report number field (Example: 800-) and begin your search.

  • SP 250-XX: Calibration Services
  • SP 260-XX: Standard Reference Materials
  • SP 300-XX: Precision Measurement and Calibration
  • SP 400-XX: Semiconductor Measurement Technology
  • SP 480-XX: Law Enforcement Technology
  • SP 500-XX: Computer Systems Technology
  • SP 700-XX: Industrial Measurement Series
  • SP 800-XX: Computer Security Series
  • SP 823-XX: Integrated Services Digital Network Series