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Articles 1 - 8 of 8
Full-Text Articles in Physical Sciences and Mathematics
Computational Study Of The Ro-Vibrational Spectrum Of Co-Co₂, Eduardo Castro-Juarez, Xiao-Gang Wang, Tucker Carrington Jr., Ernesto Quintas-Sánchez, Richard Dawes
Computational Study Of The Ro-Vibrational Spectrum Of Co-Co₂, Eduardo Castro-Juarez, Xiao-Gang Wang, Tucker Carrington Jr., Ernesto Quintas-Sánchez, Richard Dawes
Chemistry Faculty Research & Creative Works
An accurate ab initio ground-state intermolecular potential energy surface (PES) was determined for the CO-CO2 van der Waals dimer. The Lanczos algorithm was used to compute rovibrational energies on this PES. For both the C-in and O-in T-shaped isomers, the fundamental transition frequencies agree well with previous experimental results. We confirm that the in-plane states previously observed are geared states. In addition, we have computed and assigned many other vibrational states. The rotational constants we determine from J = 1 energy levels agree well with their experimental counterparts. Planar and out-of-plane cuts of some of the wavefunctions we compute …
The First Potential Energy Surfaces For The C₆Hˉ-H₂ And C₆Hˉ-He Collisional Systems And Their Corresponding Inelastic Cross Sections, Kyle M. Walker, Fabien Dumouchel, François Lique, Richard Dawes
The First Potential Energy Surfaces For The C₆Hˉ-H₂ And C₆Hˉ-He Collisional Systems And Their Corresponding Inelastic Cross Sections, Kyle M. Walker, Fabien Dumouchel, François Lique, Richard Dawes
Chemistry Faculty Research & Creative Works
Molecular anions have recently been detected in the interstellar and circumstellar media. Accurate modeling of their abundance requires calculations of collisional data with the most abundant species that are usually He atoms and H2 molecules. In this paper, we focus on the collisional excitation of the first observed molecular anion, C6H-, by He and H2. Theoretical calculations of collisional cross sections rely generally on ab initio interaction potential energy surfaces (PESs). Hence, we present here the first PESs for the C6H--H2 and C6H--He van …
A New Set Of Potential Energy Surfaces For Hco: Influence Of Renner-Teller Coupling On The Bound And Resonance Vibrational States, Steve Alexandre Ndengué, Richard Dawes, Hua Guo
A New Set Of Potential Energy Surfaces For Hco: Influence Of Renner-Teller Coupling On The Bound And Resonance Vibrational States, Steve Alexandre Ndengué, Richard Dawes, Hua Guo
Chemistry Faculty Research & Creative Works
It is commonly understood that the Renner-Teller effect can strongly influence the spectroscopy of molecules through coupling of electronic states. Here we investigate the vibrational bound states and low-lying resonances of the formyl radical treating the Renner-Teller coupled X2A' and Ã2A" states using the MultiConfiguration Time Dependent Hartree (MCTDH) method. The calculations were performed using the improved relaxation method for the bound states and a recently published extension to compute resonances. A new set of accurate global potential energy surfaces were computed at the explicitly correlated multireference configuration interaction (MRCI-F12) level and yielded remarkably close agreement with experiment in this …
Calculated Vibrational States Of Ozone Up To Dissociation, Steve Alexandre Ndengué, Richard Dawes, Xiaogang Wang, Tucker Carrington Jr., Zhigang Sun, Hua Guo
Calculated Vibrational States Of Ozone Up To Dissociation, Steve Alexandre Ndengué, Richard Dawes, Xiaogang Wang, Tucker Carrington Jr., Zhigang Sun, Hua Guo
Chemistry Faculty Research & Creative Works
A new accurate global potential energy surface for the ground electronic state of ozone [R. Dawes et al., J. Chem. Phys. 139, 201103 (2013)] was published fairly recently. The topography near dissociation differs significantly from previous surfaces, without spurious submerged reefs and corresponding van der Waals wells. This has enabled significantly improved descriptions of scattering processes, capturing the negative temperature dependence and large kinetic isotope effects in exchange reaction rates. The exchange reactivity was found to depend on the character of near-threshold resonances and their overlap with reactant and product wavefunctions, which in turn are sensitive to the potential. Here …
Vibrational Energy Levels Of The Simplest Criegee Intermediate (Ch₂Oo) From Full-Dimensional Lanczos, Mctdh, And Multimode Calculations, Hua-Gen Yu, Steve Alexandre Ndengué, Jun Li, Richard Dawes, Hua Guo
Vibrational Energy Levels Of The Simplest Criegee Intermediate (Ch₂Oo) From Full-Dimensional Lanczos, Mctdh, And Multimode Calculations, Hua-Gen Yu, Steve Alexandre Ndengué, Jun Li, Richard Dawes, Hua Guo
Chemistry Faculty Research & Creative Works
Accurate vibrational energy levels of the simplest Criegee intermediate (CH2OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. the first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. the second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. the low-lying levels obtained from the three methods are …
Kinetic Isotope Effect Of The ¹⁶O+³⁶O₂ And ¹⁸O+³²O₂ Isotope Exchange Reactions: Dominant Role Of Reactive Resonances Revealed By An Accurate Time-Dependent Quantum Wavepacket Study, Zhigang Sun, Dequan Yu, Wenbo Xie, Jiayi Hou, Richard Dawes, Hua Guo
Kinetic Isotope Effect Of The ¹⁶O+³⁶O₂ And ¹⁸O+³²O₂ Isotope Exchange Reactions: Dominant Role Of Reactive Resonances Revealed By An Accurate Time-Dependent Quantum Wavepacket Study, Zhigang Sun, Dequan Yu, Wenbo Xie, Jiayi Hou, Richard Dawes, Hua Guo
Chemistry Faculty Research & Creative Works
The O + O2 isotope exchange reactions play an important role in determining the oxygen isotopic composition of a number of trace gases in the atmosphere, and their temperature dependence and kinetic isotope effects (KIEs) provide important constraints on our understanding of the origin and mechanism of these and other unusual oxygen KIEs important in the atmosphere. This work reports a quantum dynamics study of the title reactions on the newly constructed Dawes-Lolur-Li-Jiang-Guo (DLLJG) potential energy surface (PES). The thermal reaction rate coefficients of both the 18O + 32O2 and 16O + 36O2 reactions obtained using the …
State-To-State Reaction Dynamics Of ¹⁸O+³²O₂ Studied By A Time-Dependent Quantum Wavepacket Method, Wenbo Xie, Lan Liu, Zhigang Sun, Hua Guo, Richard Dawes
State-To-State Reaction Dynamics Of ¹⁸O+³²O₂ Studied By A Time-Dependent Quantum Wavepacket Method, Wenbo Xie, Lan Liu, Zhigang Sun, Hua Guo, Richard Dawes
Chemistry Faculty Research & Creative Works
The title isotope exchange reaction was studied by converged time-dependent wave packet calculations, where an efficient 4th order split operator was applied to propagate the initial wave packet. State-to-state differential and integral cross sections up to the collision energy of 0.35 eV were obtained with 32O2 in the hypothetical j0 = 0 state. It is discovered that the differential cross sections are largely forward biased in the studied collision energy range, due to the fact that there is a considerable part of the reaction occurring with large impact parameter and short lifetime relative to the rotational period …
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 …