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You searched on: Topic Area: Chemical Physics

Displaying records 1 to 10 of 13 records.
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1. Computational Study of Trimer Self-Assembly and Fluid Phase Behavior
Topic: Chemical Physics
Published: 4/24/2015
Authors: Harold Wickes Hatch, Vincent K Shen, Jeetain Mittal
Abstract: The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled structures ...

2. Identification of phase boundaries in surfactant solutions via Compton spectrum quenching,Identification of phase boundaries in surfactant solutions via Compton spectrum quenching
Topic: Chemical Physics
Published: 9/18/2014
Author: Denis E Bergeron
Abstract: The critical micelle concentration and the phase boundary between isolated surfactant molecules and aggregates are probed via fluorescence spectroscopy and a Compton spectrum quenching technique for aqueous and toluenic solutions of Triton X-100 (TX- ...

3. 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 ...

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 A. 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. 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 ...

7. 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 ...

8. Submillimeter Spectrum and Analysis of Vibrational and Hyperfine Coupling Effects in (HI)2
Topic: Chemical Physics
Published: 10/1/2009
Authors: Laurent H. Coudert, Sergei P. Belov, F. Willaert, B. McElmurry, R. Lucchese, John W. Bevan, Jon Torger Hougen
Abstract: Observed rotational-vibrational transitions of HI dimer in the geared bending mode, centered at 511.9 GHz, are reported. This ~50 kHz high resolution spectrum was recorded using a co-axially configured pulsed jet submillimeter spectrometer and the h ...

9. Strategies for Advanced Applications of Permutation-Inversion Groups to the Microwave Spectra of Molecules with Large Amplitude Motions
Topic: Chemical 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 ...

10. Conformational Effects on Excitonic Interactions in a Prototypical H-bonded Bichromophore: Bis(2-hydroxyphenyl)methane
Topic: Chemical Physics
Published: 4/30/2009
Authors: David F Plusquellic, Nathan Pillsbury, Christian Mueller, Timothy Zwier
Abstract: Laser induced fluorescence (LIF), single vibronic level fluorescence, UV holeburning, and fluorescence-dip infrared (FDIR) spectroscopy have been carried out on bis-(2-hydroxyphenyl)methane (2HDPM) in order to characterize the ground and first excite ...

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