# Browse Abstracts & Presentations - 2021 International Symposium on Molecular Spectroscopy by Subject "Comparing theory and experiment"

• (International Symposium on Molecular Spectroscopy, 2021-06-22)
In the work we present our recent works focusing on the chemical enhancement effect of Raman cross section of the wagging vibrations in aromatic amines and benzyl radical adsorbed on metal surfaces. These molecules can ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-22)
We report calculations of vibronic levels and branching ratios for laser-coolable linear polyatomic molecules to an accuracy and completeness to be useful to guide experimental studies. The present computational scheme ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-22)
We present an edge-specific scheme for calculating near edge x-ray absorption fine structure (NEXAFS) spectra using core-valence separated equation-of-motion coupled-cluster (CVS-EOM-CC) theory. [1,2] Standard correlatio ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-22)
The rotational spectra of 2-, 3-, and 4-cyanopyridine (\chem{C_6H_4N_2}) were recorded from 130 – 360 GHz, and an analysis of the ground vibrational state and two lowest-energy excited vibrational states for each isomer ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-22)
As recently discussed by K.K. Lehmann in a theoretical analysis of two-photon absorption (TPA) [1], the combination of high circulating power and counterpropagating fields associated with the cavity ring-down spectroscopy ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-22)
Tobacco addiction plagues society and stems from the neuroactivity of nicotine, a natural compound that is abundant in tobacco leaves. Recent studies have determined that the protonation sites for nicotine are different ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-22)
Whether in ionic or covalent bonding, in weakly bound clusters, in liquids, or in solids, perturbed electronic structure contributes to spectroscopy, electromagnetic interactions and enhanced reactivity. For Rydberg states, ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-22)
The density dependence of pressurized and supercritical carbon dioxide (CO$_{2}$) electronic absorption spectra was explored by vacuum ultraviolet (VUV) spectroscopy over the wavelength range 1455-2000 \AA. The peak energy ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-22)
Nitromethane, the smallest organic-nitro compound, is commonly studied to model ignition and detonation of energetic materials. Using pump-probe femtosecond laser photoionization mass spectroscopy, coupled-cluster theory, ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-22)
\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.2]{Figure_1.eps} \end{wrapfigure} Doppler-free saturated-absorption Lamb dips were observed for weak vibration-rotation transitions of acetylene between 7167 and 7217 ...

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• (International Symposium on Molecular Spectroscopy, 2021-06-22)
A discrepancy between theoretical and experimental values of the rotational barrier in benzaldehyde has been observed, which was attributed to inaccurate experimental results in part.$\footnote{I.A. Godunov, V.A. Bataev, ... application/pdf PDF (24kB) • (International Symposium on Molecular Spectroscopy, 2021-06-22) We conducted multiple high-level \textit{ab initio} calculations to obtain improved semi-experimental equilibrium structures ($r_{e}^{SE}$) of hydrazoic acid (\chem{HN_3}) using previously reported experimental data and ... application/pdf PDF (21kB) • (International Symposium on Molecular Spectroscopy, 2021-06-22) In high angular momentum ($\ell \geq 3$) Rydberg states, the centrifugal barrier hinders close approach of the Rydberg electron to the ion-core. As a result, these core-nonpenetrating Rydberg states can be well described ... application/pdf PDF (18kB) • (International Symposium on Molecular Spectroscopy, 2021-06-22) A chirped pulse experiment is a powerful means to rapidly obtain an high-resolution spectrum of molecules on a large frequency band. The theoretical paper from McGurk \textit{et al.}\footnote{J. C. McGurk, T. G. Schmalz, ... application/pdf PDF (19kB) • (International Symposium on Molecular Spectroscopy, 2021-06-22) Frequency combs and cavity-enhanced optical techniques have revolutionized molecular spectroscopy: their combination allows recording saturated Doppler-free lines with ultrahigh precision. Despite these advancements, ... application/pdf PDF (22kB) • (International Symposium on Molecular Spectroscopy, 2021-06-22) Using the NICE-OHMS (noise-immune-cavity-enhanced optical-heterodyne-molecular spectroscopy) technique, a large number of rovibrational transitions have been observed in the 7000-7350 \wn\ window for \chem{H_2^{16}O} [Nat. ... application/pdf PDF (21kB) • (International Symposium on Molecular Spectroscopy, 2021-06-22) The ground and excited state IR vibronic spectra of jet-cooled methyl anthranilate (MA) in the hydride stretch (2400-3800 cm$^{-1}$and mid-IR (1400-1800 cm$^{-1}$) regions have been recorded and many of the peaks have ... application/pdf PDF (18kB) • (International Symposium on Molecular Spectroscopy, 2021-06-22) I recently published a paper$^1$that analyzed near-resonant two-photon absorption (TPA) spectra of polyatomic molecules excited in the vibrational fundamentals. For each molecule, a very small number of TPA lines are ... application/pdf PDF (17kB) • (International Symposium on Molecular Spectroscopy, 2021-06-22) After the first highly accurate IR intensity study on CO$_{2}\$ 20012-00001 band was published in 2015, [Polyansky et al, PRL 114,243001 (2015)], reliable intensity data have been accumulated experimentally for several other ...

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