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Topic Area: Molecular Physics

Displaying records 21 to 30.
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21. Assignment, Fit, and Theoretical Discussion of the nu-10 Band of Acetaldehyde Near 509 cm^u-1^
Topic: Molecular Physics
Published: 9/4/2008
Authors: I Kleiner, N Moazzen-Ahmadi, A RW McKellar, Thomas A Blake, G Moruzzi, Jon Torger Hougen
Abstract: The lowest small-amplitude vibration in acetaldehyde (CH3CHO) is the in-plane aldehyde scissors mode ?10 at 509 cm?1. This mode lies about 100 cm?1 above the top of the barrier to internal rotation of the methyl group and is relatively well separate ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=841027

22. Ultrafast Dynamics of Model Molecular Photoswitches in Solid Phase
Topic: Molecular Physics
Published: 12/18/2007
Authors: Tung T. To, Edwin J Heilweil
Abstract: Ultraviolet pump, infrared probe transient absorption studies of the chelatable compound 1, [Mn{?5-C5H4C(O)(SCH3)3}(CO)3], dispersed in room temperature, ~25 m thick polyacryclonitrile (PAN) films are reported for the first time. Irradiation of 1 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=841099

23. The water-oxygen dimer: first-principles calculation of an extrapolated potential energy surface and second virial coefficients.
Topic: Molecular Physics
Published: 8/20/2007
Authors: Allan H Harvey, Richard J. Wheatley
Abstract: The Systematic Intermolecular Potential Extrapolation Routine (SIMPER) is applied to the water-oxygen complex to obtain a five-dimensional potential energy surface. This is the first application of SIMPER to open-shell molecules, and it is the first ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=50514

24. Intermolecular potential and second virial coefficient of the water-nitrogen complex
Topic: Molecular Physics
Published: 3/6/2007
Authors: Allan H Harvey, Akyl S. Tulegenov, Richard J. Wheatley, Matthew P. Hodges
Abstract: We construct a rigid-body (five-dimensional) potential-energy surface for the water-nitrogen complex using the systematic intermolecular potential extrapolation routine (SIMPER). The intermolecular potential is then extrapolated to the limit of a com ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=50376

25. A Critical Review of Second Virial Coefficients for Water Vapor with Air and With Argon
Topic: Molecular Physics
Published: 8/1/2005
Authors: Peter H. Huang, Allan H Harvey
Abstract: This work reviews the current state of knowledge for the second virial coefficients of water vapor with air and with argon. Comparative tabulations of the coefficients are given from -20 degrees C to 100 degrees C along with the associated uncer ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=830882

26. Transport Coefficients and Molecular Dynamics: Altermatives
Series: NIST Interagency/Internal Report (NISTIR)
Report Number: 7170
Topic: Molecular Physics
Published: 10/4/2004
Author: Raymond Dale Mountain
Abstract: The task of using molecular dynamics to determine the shear viscosity and the thermal conductivity of a model fluid is examined in detail for the Lennard-Jones fluid. The equilibrium time correlation function approach is compared with three nonequil ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831950

27. Intermolecular Potential and Second Virial Coefficient of the Water-Hydrogen Complex
Topic: Molecular Physics
Published: 1/1/2004
Authors: M P Hodges, R J Wheatley, G K Schenter, Allan H Harvey
Abstract: We construct a rigid-body (5-dimensional) potential-energy surface for the water-hydrogen complex using scaled perturbation theory (SPT). An analytic fit of this surface is obtained, and using this, two minima are found: the global miniumum has C^d2 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831920

28. The Laboratory Founded by Van der Waals
Topic: Molecular Physics
Published: 1/1/2001
Author: Johanna M.H. Levelt-Sengers
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906710

29. Molecular Dynamics Study of Liquids in Contact with Tethered Chains
Series: NIST Interagency/Internal Report (NISTIR)
Report Number: 6593
Topic: Molecular Physics
Published: 12/13/2000
Author: Raymond Dale Mountain
Abstract: The results of a series of molecular dynamics simulationss of long chain molecules in contact with a surface, with water films, and with water-acetonitrile films are discussed. The number of chains per unit area is about 1/2 of the close packed dens ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831682

30. The Temperature Dependence of the Molecular Structure Parameters in SF^d6^
Topic: Molecular Physics
Published: 8/15/1982
Authors: Michael H Kelley, M Fink
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=620232



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