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Showing 1 to 15 of 15 for “"Spectroscopic constants"”.
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Machine learning and reaction dynamics: From spectroscopic constants of diatomic molecules to buffer gas chemistry
This thesis explores the spectroscopic properties and chemistry of diatomic molecules, which hold significant promise for applications in areas like quantum information and ultracold chemistry. Firstly, the Diatomic Molecular Spectroscopy Database, accessible through a dynamic website, has been …
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Microwave spectroscopy of pentafluorosulfanylisocynate
… was performed by using low J transitions. The spectroscopic constants obtained are A = 2707.69 MHz, B = 1191.22 MHz, and C = 1191.13 MHz. These constants are close to those determined by the electron diffraction study on pentafluorosulfanylisocyanate and to this extent tend to support the bent …
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Optimization of the valence energy variance of the CuH molecule
… CuH wave function. Molecular properties (spectroscopic constants and the dipole moment) are calculated for the optimized and nearly optimized wave functions using the Variational Quantum Monte Carlo method. Our best results are comparable to those from the single and double configuration …
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The Role of Electrical Interactions in Hydrogen Bonding
… success to study weak hydrogen bonded complexes. Spectroscopic constants and potential energy surfaces are all issues that may be addressed by theoretical investigations. One recurring conclusion from the various studies has been the importance of electrical interactions in hydrogen bonding. A …
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The Study of Various Hydrogen-Bonded Complexes Using Pulsed, Fourier-Transform Fabry-Perot Microwave Techniques
… are elucidated for the complexes from zero-field spectroscopic constants. Observation of the rotational Zeeman effect for complexes involving cyclopropane gives additional electronic distribution information for the complexes and is shown to indirectly give magnetic properties for cyclopropane. …
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Studies of the vapor phase photodissociation of azomethane-d(6)
… CD$\sb3$ radicals was observed and the following spectroscopic constants were obtained: $\nu\sb0$ = 2157.5 cm$\sp{-1}$, $\Delta$B = $-$0.026 cm$\sp{-1}$, $\Delta$C = $-$0.018 cm$\sp{-1}$, and X$\sb{12}$ = $-$5 cm$\sp{-1}$. Kinetic observations of the CD$\sb3$ photoproducts indicated that …
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Group IIB dimers: Spectroscopy of molecular cadmium and gain demonstration in molecular mercury
… = 0,1 vibrational progressions yielded spectroscopic constants for both the $\rm a\sp3\Pi\sb{g}$ and $\rm B\sp1\Sigma\sbsp{u}{+}$ state potentials. Iterative trial and error simulation of the excitation spectrum established the difference between the internuclear separations $\rm (\Delta …
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Quantum Nuclear Dynamics: Application to Spin-Forbidden Transitions and Lifetime of Vibrational States
… chemistry. Theoretical predictions of the spectroscopic constants and the lifetimes of the vibrational quantum states of these molecules are needed for selecting the suitable molecules for novel ultracold experiments and applications. We investigate the spectroscopic properties and the …
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High-resolution microwave spectroscopy of several weakly bound complexes.
… rotational spectra was used to determine several spectroscopic constants. For each WBC and CpNiNO rotational constants and some quartic distortion parameters were determined. In the experimental studies performed on N₂O-HCN and N₂O-HCl additional quadrupole coupling components were determined from …
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Experimental and theoretical studies of the ScI, YI, Hg2, and XeI diatomic molecules
Experimental and theoretical spectroscopic studies of the scandium monoiodide (ScI), yttrium monoiodide (YI), Hg2, and xenon monoiodide (XeI) diatomic molecules have been conducted. Spectra of the ScI molecule from 300 nm to 1000 nm with photoexcitation by a krypton fluorine (KrF) excimer laser at …
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Applications of femtosecond coherent anti-stokes Raman scattering in combustion
… possibilities such as that of determining spectroscopic constants from theoretically fitting experimental spectra of more complicated hydrocarbon molecules and also different species.</p>
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Extension and applications of the GVVPT2 method to the study of transition metals
… of small clusters of transition metals. The spectroscopic constants (bond lengths, harmonic frequencies, bond energies, and adiabatic transition energies) obtained for all PECs at the GVVPT2 level were in good agreement with experimental data, where available, and with results from previous …
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Luminescence Spectroscopy of Strontium and Barium atoms isolated in Low Temperature Solids – an experimental and theoretical study
… time-integrated (steady-state) and time-resolved spectroscopic techniques. The primary goal of this work is to develop the spectroscopy of matrix-isolated Group II metals and augment the ongoing research of the Maynooth Group, which focuses on S metal atom – rare gas systems. Moreover, the …
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Spectroscopy of Electronically Excited Xenon Dimers
Submitted by Elias Lopez (erlopez2@illinois.edu) on 2012-11-11T17:18:21Z No. of bitstreams: 1 Wagner_Clark_Jason.pdf: 2976494 bytes, checksum: 601a451181ed930edd5c62c841b812f7 (MD5)