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Author: Jon Hougen

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1. On the physical interpretation of ab-initio normal-mode coordinates for the three C-H stretching vibrations of methanol along the internal rotation path
Published: 10/12/2013
Authors: Li-Hong Xu, Jon Torger Hougen, Ronald M. Lees
Abstract: Graphical representations are presented for variation along the steepest-descent internal-rotation path in methanol of the normal mode frequencies and their associated expansion coefficients in several sets of internal coordinates and in Cartesian at ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=913339

2. A fitting program for molecules with two equivalent methyl tops and C2v point-group symmetry at equilibrium: Application to existing microwave, millimeter, and sub-millimeter wave measurements of acetone
Published: 5/31/2013
Authors: Jon Torger Hougen, Vadim V Ilyushin
Abstract: A program, called PAM_C2v_2tops, for fitting the high-resolution torsion-rotation spectra of molecules with two equivalent methyl rotors and C2v symmetry at equilibrium is described and applied to the spectrum of acetone [(CH3)2CO]. The G36 permutat ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=913282

3. Remarks on the Phase Change of the Electronic Wave Function Upon Going Once Around a Jahn-Teller Conical Intersection in Vibrational Coordinate Space
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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=910751

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
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

5. Reexamination of the C2H3+ microwave and infrared spectra
Published: 9/29/2011
Authors: Jon Torger Hougen, Laurent H. Coudert
Abstract: The high-resolution infrared spectrum of C2H3 recorded in the 3 CH stretching region (J. Phys. Chem. 99 (1995) 15611-15623) is re-analyzed using an effective internal axis method (IAM) accounting for the large amplitude hydrogen migra ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=907603

6. A fitting program for molecules with two inequivalent methyl tops and a plane of symmetry at equilibrium. Application to new microwave and millimeter-wave measurements in methyl acetate
Published: 7/25/2011
Authors: Marcela Tudorie, Isabelle Kleiner, Jon Torger Hougen, Sonia Melandri, Lilian Sutikdja, Wolfgang Stahl
Abstract: A program for fitting the high-resolution torsion-rotation spectra of molecules having two inequivalent methyl rotors and a plane of symmetry at equilibrium is described and then applied to methyl acetate [CH3-O-C(=O)-CH3]. The G18 permutation-inver ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=907503

7. Extended permutation-inversion groups for simultaneous treatment of the rovibronic states of trans-acetylene, cis-acetylene, and vinylidene
Published: 3/25/2011
Authors: Jon Torger Hougen, Anthony J. Merer
Abstract: The electronic ground-state potential surface of acetylene (H-CC-H) has a minimum at the linear conformation, but the excited electronic states may have potential minima at a variety of nonlinear equilibrium shapes. This work is concerned wi ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=907571

8. Approximate theoretical model for the five electronic states (¿ = 5/2, 3/2, 3/2, 1/2, 1/2) arising from the ground 3d9 configuration in nickel halide molecules and for the rotational levels of the two ¿ = 1/2 states in this manifold
Published: 1/25/2011
Author: Jon Torger Hougen
Abstract: This paper is divided into two parts. In the first part an effective Hamiltonian for a non-rotating diatomic molecule containing only crystal-field and spin-orbit operators is set up to describe the energies of the five spin-orbit components that ar ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906144

9. A Microwave Study of Hydrogen-Transfer-Triggered Methyl-Group Rotation in 5-Methyltropolone
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

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
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



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