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Showing 1 to 20 of 39 for “"Diatomic Molecules"”.
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Dissociation dynamics of diatomic molecules in intense fields
We study the dynamics of diatomic molecules (dimers) in intense IR and XUV laser fields theoretically and compare the results with measured data in collaboration with different experimental groups worldwide. The first three chapters of the thesis cover the introduction and the background on solving …
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Dynamics of diatomic molecules in intense laser fields
… used to investigate the alignment behavior of diatomic molecules. Recent experiments on H+2 and H2 are reviewed and explained. It is found that dynamic alignment, i.e. the laser induced rotation of the molecule, plays a central role. The alignment behavior of H+2 and H2 and its intensity …
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Dissociation dynamics in Coulomb explosion imaging of diatomic molecules
Bei der Coulomb Explosion wird die folieninduzierte Dissoziation isolierter Molekülionen gemessen. Um strukturelle Parameter des Moleküls aus diesen Messungen zu extrahieren müssen Annahmen über die Form des dissoziativen Potentiales gemacht werden. Die Benutzung einfacher Coulomb Potentiale …
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Energy Transfer Attending Collisions of Atoms With Diatomic Molecules
Made available in DSpace on 2014-12-05T19:38:20Z (GMT). No. of bitstreams: 1 6402903.pdf: 3173242 bytes, checksum: 13d114e1590f4a24199309de78fb446d (MD5) Previous issue date: 1963
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Collisional excitation of vibration and rotation in diatomic molecules
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Physics, 1956
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Born-Oppenheimer Expansion for Diatomic Molecules with Large Angular Momentum
… provide uniform error bounds for the energies of diatomic molecules for bounded vibrational quantum number n and large angular momentum quantum number l. Specifically, results are given when (l + 1) < κ𝛜⁻³/². Explicit formulas for the approximate energies are also given. Numerical comparisons for …
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High resolution spectroscopy of some gaseous transition metal containing diatomic molecules
… of the electronic spectra of some gaseous diatomic molecules containing transition metals. The (0,0) bands of the C³Π - X³Δ, e¹Π - X³Δ and f¹Φ - a¹Δ electronic transitions of niobium nitride (NbN) have been recorded at sub-Doppler resolution by intermodulated laser-induced fluorescence. The …
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Classical resonance in vibrationally inelastic collisions of diatomic molecules : experiments and modeling
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Physics, 1988.
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A gaussian wavefunction for the isoelectronic sequence of two-electron homonuclear diatomic molecules
<p>The Gaussian wavefunctions recently reported by Kim an d Hirschfelder were found to be in error due t o incorrect formulas for two integrals . The interaction potentials calculated in terms of t he corrected wave-f unctions are found to be in reasonable accord with the exact results of Kolos and …
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Experimental and theoretical studies of the ScI, YI, Hg2, and XeI diatomic molecules
… 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 248 nm are described. At least five new electronic and vibrational transitions of ScI were …
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One-Center Hartree-Fock Calculations for Diatomic Molecules by Numerical Integration of Differential Equations
Made available in DSpace on 2014-12-09T17:35:08Z (GMT). No. of bitstreams: 1 6503679.pdf: 3674237 bytes, checksum: ef7d02a760a970c136a1cd82e8e8a01a (MD5) Previous issue date: 1964
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Investigating multiphoton phenomena using nonlinear dynamics
… and unstable manifolds. One-electron systems and diatomic molecules are fundamental and important staging ground for new discoveries in nonlinear dynamics. In past years, increasing emphasis and effort has been put on the control or manipulation of these systems. Recent developments of nonlinear …
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Comparison of Calculated Normal Mode Molecular Vibrations with Experimental Gas-Phase Infrared Spectroscopy
… CCSD/cc-pVDZ and CCSD/cc-pVTZ on different diatomic and polyatomic molecules using the <em>ab initio</em> computational software package, Psi4. H<sub>2</sub>, C<sub>2</sub>, HCl and CO required 15-20 minutes to get the output file with ± 0 to 8 cm<sup>-1 </sup>variations compared to …
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Accurate Quantum Mechanical Calculations of Hf-Hf Scattering Cross Sections
… performed on a system of two hydrogen flouride molecules. The log-derivative method was used in an attempt to calculate fully converged integral and differential cross sections for rotationally inelastic scattering with a high degree of accuracy. Scattering calculations on systems involving two …
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Fragmentation Studies with Stored Beams of Small Polyatomic Ions
The structure of small molecules, as well as their reactions, is closely related to the fundamental mechanisms governing all chemical reactions. Experimental investigations of molecular fragmentation processes thus yield important data contributing to the detailed understanding of these basic …
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Pairing and entanglement: quantum Monte Carlo studies
… a superfluid. VMC is used to model homonuclear diatomic molecules of period-2 elements. The degree of entanglement and the responsible electronic configurations in real space are quantified in terms of the entanglement spectra. Calculating the reduced denstity matrix as an intermediate step …
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Rydberg series of calcium monofluoride : spectrum, structure, and dynamics
… between electronic and rotational motions in diatomic molecules, and several interesting phenomena are uncovered which would be difficult or impossible to ascertain from a spectrum alone. Nearly all aspects of the interaction between electronic and rotational motion can in fact be understood …
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Quantum chemistry for spectroscopy : a tale of three spins (S = 0, 1/2, and 1)
… collisions relevant to Rydberg states of diatomic molecules. Previously developed and current methods of treating the excited Rydberg electron are evaluated and extended. Each of these three topics in molecular spectroscopy is studied using ab initio approaches coupled with experimental …
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Toward high thermoelectric performance of solids: ab initio forces within the orthogonalized linear combination of atomic orbitals method
… forces between various pairs of atoms in diatomic molecules such as N2, H2, O2, F2, Cl2, I2, CO, and NO.
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Modeling and Simulation of Radiation from Electronic Transitions in Hypersonic Atmospheric Reentry Flow
… NIST. Vibrational and rotational transitions of diatomic molecules are not addressed here. Absorption and emission coefficients are computed, hence an effective radiative thermal conductivity according to Rosseland is used in the “optically thick,” or “diffusion” approximation. Absorption and …
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