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Topic Area: Chemical Physics

Displaying records 1 to 10 of 29 records.
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1. Classical over-the-barrier model for neutralization of highly charged ions above thin dielectric films
Topic: Chemical Physics
Published: 6/3/2013
Authors: Joshua M Pomeroy, Russell Lake, C E Sosolik
Abstract: We apply the classical over-the-barrier model (COB) to charge transfer between highly charged ions (HCIs)and targets consisting of thin dielectric films on metals. Distances for the onset of classically allowed above surface electron capture are ...

2. Remarks on the Phase Change of the Electronic Wave Function Upon Going Once Around a Jahn-Teller Conical Intersection in Vibrational Coordinate Space
Topic: Chemical Physics
Published: 4/11/2013
Author: Jon Torger Hougen
Abstract: In this paper we revisit, with pedagogical emphasis for high-resolution spectroscopists, some presently existing discussions of phase factors for fixed-nuclei electronic wavefunctions in the Jahn-Teller problem. We give explicit examples, for a symm ...

3. 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 ...

4. 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 ...

5. 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 ...

6. 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 ...

7. 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 ...

8. 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.

9. 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 ...

10. 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 ...

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