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Theoretical/Experimental Comparison Of Deep Tunneling Decay Of Quasi-Bound H(D)Oco To H(D) + Co₂, Albert F. Wagner, Richard Dawes, Robert Continetti, Hua Guo
Theoretical/Experimental Comparison Of Deep Tunneling Decay Of Quasi-Bound H(D)Oco To H(D) + Co₂, Albert F. Wagner, Richard Dawes, Robert Continetti, Hua Guo
Chemistry Faculty Research & Creative Works
The measured H(D)OCO survival fractions of the photoelectron-photofragment coincidence experiments by the Continetti group are qualitatively reproduced by tunneling calculations to H(D) + CO2 on several recent ab initio potential energy surfaces for the HOCO system. the tunneling calculations involve effective one-dimensional barriers based on steepest descent paths computed on each potential energy surface. the resulting tunneling probabilities are converted into H(D)OCO survival fractions using a model developed by the Continetti group in which every oscillation of the H(D)-OCO stretch provides an opportunity to tunnel. Four different potential energy surfaces are examined with the best qualitative agreement with experiment …
Communication: Rigorous Quantum Dynamics Of O + O₂ Exchange Reactions On An Ab Initio Potential Energy Surface Substantiate The Negative Temperature Dependence Of Rate Coefficients, Yaqin Li, Zhigang Sun, Bin Jiang, Daiqian Xie, Richard Dawes, Hua Guo
Communication: Rigorous Quantum Dynamics Of O + O₂ Exchange Reactions On An Ab Initio Potential Energy Surface Substantiate The Negative Temperature Dependence Of Rate Coefficients, Yaqin Li, Zhigang Sun, Bin Jiang, Daiqian Xie, Richard Dawes, Hua Guo
Chemistry Faculty Research & Creative Works
The kinetics and dynamics of several O + O2 isotope exchange reactions have been investigated on a recently determined accurate global O3 potential energy surface using a time-dependent wave packet method. The agreement between calculated and measured rate coefficients is significantly improved over previous work. More importantly, the experimentally observed negative temperature dependence of the rate coefficients is for the first time rigorously reproduced theoretically. This negative temperature dependence can be attributed to the absence in the new potential energy surface of a submerged "reef" structure, which was present in all previous potential energy surfaces. In addition, contributions …
Computational Study Of The Rovibrational Spectrum Of Co₂-Cs₂, James Corgan Brown, Xiao-Gang Wang, Tucker Carrington Jr., Garry S. Grubbs, Richard Dawes
Computational Study Of The Rovibrational Spectrum Of Co₂-Cs₂, James Corgan Brown, Xiao-Gang Wang, Tucker Carrington Jr., Garry S. Grubbs, Richard Dawes
Chemistry Faculty Research & Creative Works
A new intermolecular potential energy surface, rovibrational transition frequencies, and line strengths are computed for CO2-CS2. the potential is made by fitting energies obtained from explicitly correlated coupled-cluster calculations using an interpolating moving least squares method. the rovibrational Schrödinger equation is solved with a symmetry-adapted Lanczos algorithm and an uncoupled product basis set. All four intermolecular coordinates are included in the calculation. in agreement with previous experiments, the global minimum of the potential energy surface (PES) is cross shaped. the PES also has slipped-parallel minima. Rovibrational wavefunctions are localized in the cross minima and the slipped-parallel …