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Author: karl irikura

Displaying records 11 to 20 of 53 records.
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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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831982

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831985

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831961

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831953

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831959

16. Mass Scaling for Vibrational Frequencies from ab Initio Calculations
Published: 2/1/2005
Author: Karl K Irikura
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831944

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831888

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831859

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831811

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831798



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