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1. Top-top internal rotation coupling in the microwave spectrum of pinacolone
Published: 10/8/2015
Authors: Jon Torger Hougen, Yueyue Zhao, Ha Vanh Lam Nguyen, Wolfgang Stahl
Abstract: The molecular beam Fourier-transform microwave spectrum of pinacolone (methyl tert-butyl ketone) has been measured in several regions between 4 and 40 GHz. Fits of the assigned spectrum using several computer programs based on different models for t ...

2. A hybrid program for fitting rotationally resolved spectra of floppy molecules with one large-amplitude rotatory motion and one large-amplitude oscillatory motion
Published: 10/6/2015
Authors: Isabelle Kleiner, Jon Torger Hougen
Abstract: A new hybrid-model fitting program for methylamine-like molecules has been developed, based on an effective Hamiltonian in which the ammonia-like inversion motion is treated using a tunneling formalism, while the internal-rotation motion is treated u ...

3. Comparison of independently calculated ab-initio normal-mode displacements for the three C-H stretching vibrations of methanol along the internal rotation path
Published: 3/19/2014
Authors: Li-Hong Xu, Ronald M. Lees, Jon Torger Hougen, Joel M. Bowman, Xinchuan Huang, Stuart Carter
Abstract: Comparison of graphical displays of normal-mode coefficients from recent quantum chemical projected-frequency calculations with analogous displays constructed after reexamination of results from more extensive higher-level calculations described earl ...

4. 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 ...

5. 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 ...

6. 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 ...

7. 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 ...

8. 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 ...

9. 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 ...

10. 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 ...

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