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Author: Russell Johnson III

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1. To Predict Vibrational Spectra, Are Anharmonic Calculations Worthwhile?
Published: 1/22/2013
Authors: Ruth Lafuente Jacobsen, Karl K Irikura, Russell D Johnson III, Raghu N Kacker
Abstract: Anharmonic calculations using vibrational perturbation theory are known to provide near-spectroscopic accuracy when combined with high-level ab initio potential energy functions. However, performance with economical, popular electronic structure meth ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=911024

2. Scaling Factors and Uncertainties for ab Initio Anharmonic Vibrational Frequencies
Published: 8/21/2009
Authors: Russell D Johnson III, Karl K Irikura, Raghu N Kacker, Ruediger Kessel
Abstract: To predict the vibrational spectra of molecules, ab initio calculations are often used to compute harmonic frequencies, which are usually scaled by empirical factors as an approximate correction for errors in the force constants and for anharmonic ef ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=903585

3. Uncertainties in Scaling Factors for ab Initio Vibrational Zero-Point Energies
Published: 3/21/2009
Authors: Karl K Irikura, Russell D Johnson III, Raghu N Kacker, Ruediger Kessel
Abstract: Vibrational zero-point energies (ZPEs) determined from ab initio calculations are often scaled by empirical factors. An empirical scaling factor partially compensates for the effects arising from vibrational anharmonicity and incomplete treatment of ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832443

4. Thermodynamic properties of methylquinolines: Experimental results for 2,6-dimethylquinoline and mutual validation between experiments and computational methods for methylquinolines
Published: 5/1/2007
Authors: Robert D Chirico, Russell D Johnson III, William Steele
Abstract: Measurements leading to the calculation of the standard thermodynamic properties for gaseous 2,6-dimethylquinoline (Chemical Abstracts registry number [877-43-0]) are reported. Experimental methods included adiabatic heat-capacity calorimetry, vibrat ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=50438

5. 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

6. 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

7. 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

8. The Industrial Fluid Properties Simulation Challenge
Published: 3/1/2004
Authors: Raymond Dale Mountain, F Case, Anne Marie Chaka, Daniel G Friend, David Frurip, Russell D Johnson III, J Golab, P Kolar, J Moore, J Olson, Martin Schiller, J Storer
Abstract: This poster describes the results, activities, and philosophy of the Industrial Fluids Simulation Challenge. The recently completed open competition challenged practitioners of molecular simulation to calculate accurate physical properties for pure ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831894

9. Electronic Structure of BC1 Determined by ab Initio Calculations and Resonance-Enhanced Multiphoton Ionization Spectroscopy
Published: 3/14/2000
Authors: Karl K Irikura, Russell D Johnson III, Jeffrey W Hudgens
Abstract: The mass-resolved, one-color, 2 + 1 resonance-enhanced multiphoton ionization spectrum of transient boron monochloride (BC1) between 348 nm and 369 nm is reported. Vibrational and rotational bands of the ^10^B^35^C1, ^11^B^35^C1, ^10^B^37^C1, and ^ ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831578

10. Photoionization Efficiency Spectrum and Ionization Energy of Obro
Published: 12/1/1999
Authors: P E Thorn, Jr, L J Stief, T J. Buckley, Russell D Johnson III, R B Klemm
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=100758



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