Spelling suggestions: "subject:"vibrational states"" "subject:"librational states""
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A quantum equation of motion for chemical reaction systems on an adiabatic double-well potential surface in solution based on the framework of mixed quantum-classical molecular dynamicsOkazaki, Susumu, Yamada, Atsushi 01 1900 (has links)
No description available.
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Investigation of resonant Raman scattering in type II GaAs/A1As superlatticesChoi, Hyun-jin January 2001 (has links)
No description available.
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Vibrational properties of complex solidsFagas, Georgios January 1999 (has links)
No description available.
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FTIR emission studies of chemical processesMorrell, Claire January 2000 (has links)
No description available.
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Observation of the infrared spectrum of the doubly charged molecular ion D'3'7Cl'2'+Smith, Fiona Elizabeth January 2000 (has links)
No description available.
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Reduced dimensionality quantum dynamics of chemical reactionsRemmert, Sarah M. January 2011 (has links)
In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 <--> XH + CH3. Two dimensional quantum scattering of the symmetric hydrogen exchange reaction CH3+CH4 <--> CH4+CH3 is performed on an 18-parameter double-Morse analytical function derived from ab initio calculations at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator mode motion is approximately treated via inclusion of curvilinear or rectilinear projected zero-point energies in the potential surface. The close-coupled equations are solved using R-matrix propagation. The state-to-state probabilities and integral and differential cross sections show the reaction to be primarily vibrationally adiabatic and backwards scattered. Quantum properties such as heavy-light-heavy oscillating reactivity and resonance features significantly influence the reaction dynamics. Deuterium substitution at the primary site is the dominant kinetic isotope effect. Thermal rate constants are in excellent agreement with experiment. The method is also applied to the study of electronically nonadiabatic transitions in the CH3 + HCl <--> CH4 + Cl(2PJ) reaction. Electrovibrational basis sets are used to construct the close-coupled equations, which are solved via Rmatrix propagation using a system of three potential energy surfaces coupled by spin-orbit interaction. Ground and excited electronic surfaces are developed using a 29-parameter double-Morse function with ab initio data at the CCSD(T)/ccpV( Q+d)Z-dk//MP2/cc-pV(T+d)Z-dk level of theory, and with basis set extrapolated data, both corrected via curvilinear projected spectator zero-point energies. Coupling surfaces are developed by fitting MCSCF/cc-pV(T+d)Z-dk ab initio spin orbit constants to 8-parameter functions. Scattering calculations are performed for the ground adiabatic and coupled surface models, and reaction probabilities, thermal rate constants and integral and differential cross sections are presented. Thermal rate constants on the basis set extrapolated surface are in excellent agreement with experiment. Characterisation of electronically nonadiabatic nonreactive and reactive transitions indicate the close correlation between vibrational excitation and nonadiabatic transition. A model for comparing the nonadiabatic cross section branching ratio to experiment is discussed.
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Millimeter and Submillimeter Spectra of Glycolaldehyde and Chlorine NitrateButler, Rebecca Ann Harlan 11 September 2002 (has links)
No description available.
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