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Topic Area: Molecular Physics
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Displaying records 11 to 20 of 32 records.
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11. Intermolecular potential energy surface and second virial coefficients for the water-CO2 dimer
Topic: Molecular Physics
Published: 4/7/2011
Authors: Allan H Harvey, Richard J. Wheatley
Abstract: The first complete five-dimensional potential energy surface is calculated for the interaction of water and carbon dioxide, using second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster theory with single, double and perturbative tr ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=905716

12. Interstellar Carbodiimide (HNCNH) - A New Astronomical Detection from the GBT PRIMOS Survey via Maser Emission Features
Topic: Molecular Physics
Published: 10/1/2012
Authors: Brett A. McGuire, Ryan A. Loomis, Cameron M. Charness, Geoffery A. Blake, Jan M. Hollis, Francis John Lovas, Philip R. Jewell, Anthony J. Remijan
Abstract: Historically, searches for new astronomical molecules resulted in the detection of favorable, high line strength transitions based on a thermal approximation to the excitation of these species in interstellar environments. Given the temperatures of ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=911900

13. Mass diffusion of organic fluids: a molecular dynamics perspective
Series: Technical Note (NIST TN)
Report Number: 1805
Topic: Molecular Physics
Published: 5/31/2013
Authors: Alexander Y Smolyanitsky, Andrei F Kazakov, Thomas J Bruno, Marcia L Huber
Abstract: A well-established interaction potential, the Optimized Potential for Liquid Simulation All-Atom (OPLS-AA) force-field, within the MD framework was used to determine self- and mutual diffusivity of several near-critical and supercritical fluids. ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=913878

14. Metrology of Molecular Devices made by Flip Chip Lamination
Topic: Molecular Physics
Published: 4/30/2010
Authors: Christina Ann Hacker, Mariona Coll Bau, Curt A Richter
Abstract: Scaling of conventional electronics has continued unabated to dimensions approaching fundamental physical limits. As technology continues to evolve there are increasing demands to identify alternate routes of performing electrical functions. One po ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=904896

15. Microwave Spectrum of 1,2-Propanediol
Topic: Molecular Physics
Published: 9/1/2009
Authors: Francis John Lovas, David F Plusquellic, Brooks Pate, Justin L. Neill, Matt T. Muckle, Anthony J. Remijan
Abstract: The microwave spectrum of the sugar alcohol 1,2-propanediol (CH3CHOHCH2OH) has been measured over the frequency range 6.5 GHz to 25.0 GHz with several pulsed-beam Fourier-transform microwave spectrometers. Seven conformers of 1,2-propanediol have be ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=902388

16. 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

17. Photoexcitation of Free Radicals and Molecular Ions Trapped in Rare-Gas Solids.
Topic: Molecular Physics
Published: 5/2/2011
Author: Marilyn E Jacox
Abstract: The photochemical production of free radicals, molecular ions, and other highly reactive species, their trapping in rare-gas solids for studies of their vibrational and electronic spectra, and the use of secondary photolysis for product identificatio ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=904149

18. Precision spectroscopy with frequency combs at 3.4 {mu}m
Topic: Molecular Physics
Published: 8/2/2011
Authors: Esther Baumann, Fabrizio Raphael Giorgetta, William C Swann, Alexander M. Zolot, Ian R Coddington, Nathan Reynolds Newbury
Abstract: We discuss precision spectroscopy with a comb-based spectrometer at 3.4 {mu}m. Our goal is to explore comb-based spectroscopy as an alternative method for fast, highly resolved, accurate measurements of gas line shapes. The spectrometer uses dual 1.5 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=909488

19. Rotationally Resolved Studies of the Exciton Coupled S1/S2 Origin Regions of Diphenylmethane and the d12 Isotopologue
Topic: Molecular Physics
Published: 12/9/2008
Authors: David F Plusquellic, Kevin O Douglass, Jaime Stearns, Nathan Pillsbury, Timothy Zwier, Christian Muller
Abstract: Rotationally resolved microwave and ultraviolet spectra of jet-cooled diphenylmethane (DPM) and DPM-d^12 have been obtained in S^d0, S^d1 and S2 electronic states using Fourier-transform microwave and UV laser/molecular beam spectrometers. The S0 and ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=842541

20. Strategies for Advanced Applications of Permutation-Inversion Groups to the Microwave Spectra of Molecules with Large Amplitude Motions
Topic: Molecular Physics
Published: 5/4/2009
Author: Jon Torger Hougen
Abstract: This article presents permutation-inversion group-theoretical strategies and recipes that will help a high-resolution molecular spectroscopist attempting to use the existing pedagogical literature to carry out their own treatment of the basic symmet ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=901502



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