# Browse Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy by Subject "Comparing theory and experiment"

• (International Symposium on Molecular Spectroscopy, 2014-06-18)
The recent implementation of the computation of infrared (IR) intensities beyond the double harmonic approximation [1] paved the route to routine calculations of infrared spectra for a wide set of molecular systems. ...

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Microsoft PowerPoint 2007 (4MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
The first studies of the $^{2}$A$_{1}$-$^{2}$B$_{1}$ electronic band system of the AsH$_{2}$ and AsD$_{2}$ radicals were made at Sheffield University in the period from1966 to 1968 by Dixon, Duxbury and Lamberton using ...

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Microsoft PowerPoint (136MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
The consistency of the labelling and assignments of the vibrational frequencies of the chloro- and bromo- monosubstituted benzene molecules is investigated in their first electronically excited states (S$_{1}$). The ...

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Microsoft PowerPoint 2007 (2MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
When substituted benzenes become a focus of a spectroscopic study there are various well known vibrational labelling schemes present,\footnote{E. B. Wilson Jr., Phys. Rev., 45, 706 (1934)}$^{,}$\footnote{G .Varsanyi, ...

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Microsoft PowerPoint 2007 (8MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
The occurence of predissociation in the electronic spectrum of AsH$_{2}$ is very dependent upon the magnitude of the spin-orbit coupling parameter of the central atom. Making use of Table 5.6 in "The Spectra and Dynamics ...

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Microsoft PowerPoint (11MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
We carried out a comprehensive SCF MRD--CI ab initio study of the electronic structure of O$_2$ and O$_2^+$. Potential energy curves (PECs) of about 150 electronic states of O$_2$ and about 100 of ...

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• (International Symposium on Molecular Spectroscopy, 2014-06-18)
The pure rotational spectrum of lead monochloride, PbCl, has been measured and analyzed using chirped pulse and cavity Fourier transform microwave (CP-FTMW and FTMW) spectrometers equipped with an ablation source. Refined ...

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Microsoft PowerPoint 2007 (5MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
We have investigated electronic spectra of some quinoline carboxaldehydes dissolved in water by UV-vis measurements in the range of 190-1100 nm and by theoretical calculations with density functional theory (DFT). The ...

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Microsoft PowerPoint 2007 (13MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
The infrared (IR) spectroscopy of the alkyl CH stretch region (2750-3000 cm$^{-1}$) of a series of bicyclic hydrocarbons and free radicals has been studied under supersonic expansion cooling in the gas phase, and compared ...

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Microsoft PowerPoint 2007 (10MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
Molecular species of group 14 elements e.g. carbon, silicon, and germanium are well suited to study cumulenic bond properties and to compare experimental results with high level quantum chemical calculations. In our recent ...

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Microsoft PowerPoint 2007 (2MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
A detailed vibrational analysis of the infrared spectra of cyclopentadienone (C5H4=O and C5D4=O) in rare gas matrices has been carried out. Ab initio coupled-cluster anharmonic force field calculations were used to guide ...

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Microsoft PowerPoint 2007 (1MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
The origins of the intensity of the feature in the spectrum of liquid water near 2100 \wn\ are investigated through calculations of the spectra of water clusters. The spectra of thirteen water clusters with six or fewer ...

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Microsoft PowerPoint 2007 (3MB)
• (International Symposium on Molecular Spectroscopy, 2014-06-18)
Near-equilibrium potential energy surfaces for HBF$^+$ and HCO$^+$, obtained from high-level calculations beyond fc-CCSD(T), are employed in variational calculations for many rovibrational states of various isotopologues. ...

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• (International Symposium on Molecular Spectroscopy, 2014-06-18)
The structure-function relationship in proteins is widely recognized, motivating numerous investigations of isolated neutral and ionic polypeptides that generally employ conformation specific, multidimensional UV and IR ...

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Microsoft PowerPoint 2007 (4MB)