Publications Portal

You searched on:
Topic Area: Chemical Physics
Sorted by: date

Displaying records 1 to 10 of 28 records.
Resort by: Date / Title

1. Use of the Grand Canonical Transition-Matrix Monte Carlo Method to Model Gas Adsorption in Porous Materials
Topic: Chemical Physics
Published: 2/21/2013
Authors: Daniel W Siderius, Vincent K Shen
Abstract: We present grand canonical transition-matrix Monte Carlo (GC-TMMC) as an efficient method for simulating gas adsorption processes, with particular emphasis on subcritical gas adsorption in which capillary phase transitions are present. As in other a ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=912491

2. Multi-valued Versus Single-Valued Large-Amplitude Bending-Torsional-Rotational Coordinate Systems for Simultaneously Treating Trans-Bent and Cis-Bent Acetylene in its S1 State
Topic: Chemical Physics
Published: 7/28/2012
Author: Jon Torger Hougen
Abstract: There are now a large number of papers in the spectroscopic literature which make use of multiple-valued (frequently double-valued) coordinate systems and the associated multiple-groups of the permutation-inversion group to deal with the symmetry pro ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=910766

3. Semiclassical fifth virial coefficients for improved ab initio helium-­4 standards
Topic: Chemical Physics
Published: 2/15/2012
Authors: Katherine Shaul, Andrew Schultz, David Kofke, Michael R Moldover
Abstract: For helium-4, we present ab initio, semi-classical calculations of virial coefficients Bn for for n = 2, 3, 4, and 5 from 50 K to 1000 K. Using our values of B4 and B5 and the more accurate literature values of B2 and B3, we argue that the ab initio ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=910524

4. Extension of the Steele 10-4-3 Potential for Adsorption Calculations in Cylindrical, Spherical, and Other Pore Geometries
Topic: Chemical Physics
Published: 8/25/2011
Authors: Daniel W Siderius, Lev D Gelb
Abstract: In this Letter we reinterpret the widely-used Steele 10-4-3 potential for a gas molecule interacting with a planar surface, and derive analogous potentials for adsorption in cylindrical and spherical pores. These new potentials correctly recover the ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=908520

5. A Microwave Study of Hydrogen-Transfer-Triggered Methyl-Group Rotation in 5-Methyltropolone
Topic: Chemical Physics
Published: 11/10/2010
Authors: Vadim V. Ilyushin, Emily A. Cloessner, Yung-Ching Chou, Laura B. Picraux, Jon Torger Hougen, Richard Lavrich
Abstract: We present here the first experimental and theoretical study of the microwave spectrum of 5-methyltropolone, which can be visualized as a 7-membered aromatic carbon ring with a five-membered hydrogen-bonded cyclic structure at the top and a methyl ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=903562

6. Dual frequency combs at 3.4 µm with subhertz residual linewidths
Topic: Chemical Physics
Published: 5/1/2010
Authors: Esther Baumann, Fabrizio Raphael Giorgetta, Ian R Coddington, William C Swann, Nathan Reynolds Newbury
Abstract: Two coherent 1.5-µm frequency combs are transferred to 3.4 µm by difference frequency generation with a 1064 nm cw laser. From a multi-heterodyne measurement, the residual linewidth between the comb teeth is resolution-limited at 200 mHz.
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=904566

7. On Walking in the Footprints of Giants
Topic: Chemical Physics
Published: 3/1/2010
Author: Marilyn E Jacox
Abstract: This chapter tells of a lifelong fascination with light, a messenger bearing information from realms ranging from the galactic to the submicroscopic. Personal interactions have shaped and informed this life journey. Accounts of some of the most imp ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=904195

8. Symmetry and Fourier analysis of the ab-initio-determined torsional variation of structural and Hessian-related quantities for application to vibration-torsion-rotation interactions in CH3OH
Topic: Chemical Physics
Published: 1/11/2010
Authors: Li-Hong Xu, Jon Torger Hougen, Jonathan M. Fisher, Ronald M. Lees
Abstract: The aim of the present paper is to investigate the use of quantum chemistry calculations to obtain the torsional dependence of various structural and vibrational-force-field-related quantities that could help in estimating the vibration-torsion-rotat ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=903523

9. UV EFFECTS IN TOOTH ENAMEL AND THEIR POSSIBLE APPLICATION IN EPR DOSIMETRY WITH FRONT TEETH
Topic: Chemical Physics
Published: 1/4/2010
Authors: S Sholom, Marc F Desrosiers, V Chumak, N. Luckyannov, S.L. Simon, A Bouville
Abstract: Quality control dosimetry is important to the routine operation of a radiation processing facility. For many applications this dosimetry must be traceable to a national primary standard. After irradiation at an industrial facility, NIST-supplied t ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=901120

10. 34S16O2: High Resolution analysis of the (030), (101), (111), (002) and (201) vibrational states; Determination of equilibrium rotational constants for sulfur dioxide.
Topic: Chemical Physics
Published: 10/12/2009
Authors: Walter Joseph Lafferty, Jean-Marie Flaud
Abstract: High resolution Fourier transform spectra of a sample of sulfur dioxide enriched in 34S (95.3%). have been completely analyzed leading to a large set of assigned lines. The experimental levels derived from this set of transitions have been fit to wi ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=842490