# Browse Abstracts & Presentations - 2015 International Symposium on Molecular Spectroscopy by Title

• (International Symposium on Molecular Spectroscopy, 23-Jun-15)
3-D printing is a new technology whose applications are only beginning to be explored. In this report, we describe the application of 3-D printing to the facile design and construction of supersonic nozzles. The efficacy ...

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Microsoft PowerPoint 2007 (120MB)
• (International Symposium on Molecular Spectroscopy, 23-Jun-15)
A theoretical simulation of the photoelectron spectrum for the ground state of methoxy radical is reported based on the quasidiabatic model Hamiltonian originally proposed by K\"oppel, Domcke, and Cederbaum. The parameters ...

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Microsoft PowerPoint 2007 (1MB)
• (International Symposium on Molecular Spectroscopy, 23-Jun-15)
In this presentation we report progress in the computation of superexcited states of O$_2$, namely, of bound $^3Pi_u$ Rydberg states of the neutral molecule converging to the a$^4Pi_u$ state of O$_2^+$. Up to twenty ...

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PDF (1MB)
• (International Symposium on Molecular Spectroscopy, 22-Jun-15)
An accurate equilibrium structure of {\em trans}-hexatriene has been determined by the {\em mixed estimation} method with rotational constants from 8 deuterium and carbon isotopologues and high-level quantum chemical ...

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Microsoft PowerPoint 2007 (2MB)
• (International Symposium on Molecular Spectroscopy, 26-Jun-15)
Hydrocarbons such as ethylene (C$_2$H$_4$) and methane (CH$_4$) are of considerable interest for the modeling of planetary atmospheres and other astrophysical applications. Knowledge of rovibrational transitions of ...

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PDF (3MB)
• (International Symposium on Molecular Spectroscopy, 22-Jun-15)
Historically the analysis of the spectrum of water has been a balance between the quality of the data set and the applicability of the Hamiltonian to a highly non-rigid molecule. Recently, a number of different non-rigid ...

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Microsoft PowerPoint 2007 (491kB)
• (International Symposium on Molecular Spectroscopy, 24-Jun-15)
ADMIT (ALMA Data Mining Toolkit) is a toolkit for the creation and analysis of new science products from ALMA data. ADMIT is an ALMA Development Project written purely in Python. While specifically targeted for ALMA science ...

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Microsoft PowerPoint 2007 (80MB)
• (International Symposium on Molecular Spectroscopy, 23-Jun-15)
The efficient extraction of cellulose from biomass and its subsequent conversion to glucose derivatives is an attractive goal in the field of energy science. However, current industrial methods require high ionic strength ...

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Microsoft PowerPoint 2007 (2MB)
• (International Symposium on Molecular Spectroscopy, 25-Jun-15)
The CH stretch region is a good candidate as a probe of structure and local environment. The functional groups are ubiquitous and their vibration spectra exhibit a surprising sensitivity to molecular structure. In this ...

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Microsoft PowerPoint 2007 (11MB)
• (International Symposium on Molecular Spectroscopy, 22-Jun-15)
Emission spectra of yttrium monoiodide (YI) spanning the 250 - 940 nm spectral region were generated by the photodissociation of yttrium tri-iodide under photoexcitation at 248 nm (KrF laser). Fluorescent spectra in ...

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PDF (2MB)
• (International Symposium on Molecular Spectroscopy, 26-Jun-15)
There are two types of bands in the OH stretch region of the vibrational spectra of hydrogen-bonded complexes; narrow peaks due to isolated OH stretches and a broadened feature reflecting the OH stretches involved in strong ...

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Microsoft PowerPoint 2007 (5MB)
• (International Symposium on Molecular Spectroscopy, 23-Jun-15)
The vibronic structure of the NO$_3$ radical in the $tilde{A}$ state has been the subject of considerable research in our group and others worldwide. Recently we have collected high resolution, rotationally resolved ...

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Microsoft PowerPoint 2007 (9MB)
• (International Symposium on Molecular Spectroscopy, 23-Jun-15)
The vibronic structure of the $tilde{A}-tilde{X}$ electronic spectrum of NO$_3$ has been observed using both room-temperature and jet-cooled samples. A recent analysis of this structure is consistent with the Jahn-Teller ...

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Microsoft PowerPoint 2007 (3MB)
• (International Symposium on Molecular Spectroscopy, 22-Jun-15)
Despite only having 6$e^-$, the most sophisticated Li$_2(b,1^3Pi_u)$ calculationfootnote{Musial & Kucharski (2014) textit{J. Chem. Theor. Comp.} textbf{10}, 1200.} has an $r_e$ that disagrees with the empirical value by ...

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Microsoft PowerPoint 2007 (1MB)
• (International Symposium on Molecular Spectroscopy, 22-Jun-15)
The 13.81(8)s half-life of the halo nucleonic atom $^{11}$Be is orders of magnitude longer than those for any other halo nucleonic atom known, and makes Be-based diatomics the most promising candidates for the formation ...

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Microsoft PowerPoint 2007 (1MB)
• (International Symposium on Molecular Spectroscopy, 25-Jun-15)
Anion photoelectron spectra and density functional calculations are reported for NbCr(CO)$_{2}^{-}$ and NbCr(CO)$_{3}^{-}$ complexes prepared by addition of Cr(CO)$_{6}$ vapor to a flow tube equipped with a niobium cathode ...

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Microsoft PowerPoint 2007 (4MB)
• (International Symposium on Molecular Spectroscopy, 23-Jun-15)
The 488 nm vibrationally-resolved photoelectron spectra of NbW$^{-}$ and W$_{2}$$^{-} are reported. The electron affinity of W_{2} ( ^{1}$$Sigma$$_{g}$$^{+}$ $leftarrow$ $^{2}$$Sigma$$_{u}$$^{+}$ ) is found to be 1.118 ...

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PDF (2MB)
• (International Symposium on Molecular Spectroscopy, 25-Jun-15)
The HDO molecule is important from the atmospheric point of view as it can be used to study the water cycle in the earth atmosphere.footnote{Herbin {em et al., Atmos. Chem. Phys.}~{bf 9} (2009) 9433; and Schneider and ...

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PDF (930kB)
• (International Symposium on Molecular Spectroscopy, 25-Jun-15)
A study of the vibrational spectra of {em cis}- and {em trans}-1,2-dichloroethylene provides an excellent way for undergraduates to gain experience with the application of group theory in the physical chemistry laboratory. ...

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Microsoft PowerPoint 2007 (17MB)
• (International Symposium on Molecular Spectroscopy, 23-Jun-15)
Comprehensive FTIR, MS/MS and NMR of pharmaceuticals are generally readily available but characterization of their metabolites has been an obstacle. Atorvastatin is a statin drug responsible for the maintenance of cholesterol ...

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Microsoft PowerPoint 2007 (14MB)