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Full-Text Articles in Physical Sciences and Mathematics
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 …
Complex Electronic States In Double-Layered Ruthenates (Sr1−Xcax)3ru2o7, Zhe Qu, Jin Peng, David Fobes, Leonard Spinu, Zhiqiang Mao
Complex Electronic States In Double-Layered Ruthenates (Sr1−Xcax)3ru2o7, Zhe Qu, Jin Peng, David Fobes, Leonard Spinu, Zhiqiang Mao
Physics Faculty Publications
The magnetic ground state of (Sr1−xCax)3Ru2O7 (0≤x≤1) is complex, ranging from an itinerant metamagnetic state (0≤x<0.08) to an unusual heavy-mass nearly ferromagnetic (FM) state (0.08<x<0.4), and finally to an antiferromagnetic (AFM) state (0.4≤x≤1). In this report we elucidate the electronic properties for these magnetic states, and show that the electronic and magnetic properties are strongly coupled in this system. The electronic ground state evolves from an AFM quasi-two-dimensional metal for x=1.0 to an Anderson localized state for 0.4≤x<1.0 (the AFM region). When the magnetic state undergoes a transition from the AFM to the nearly FM state, the electronic ground state switches to a weakly localized state induced by magnetic scattering for 0.25≤x<0.4, and then to a magnetic metallic state with the in-plane resistivity ρab∝Tα (α>2) for 0.08<x<0.25. The system eventually transforms into a Fermi-liquid ground state when the magnetic ground state enters the itinerant metamagnetic state for x<0.08. When x approaches the critical composition (x∼0.08), …
An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka
An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka
Chemistry Faculty Publications
A state-averaged, multireference complete active space (CAS) approach was used for the determination of the vertical excitation energies of valence and Rydberg states of para-benzyne. Orbitals were generated with a 10- and 32-state averaged multiconfigurational self-consistent field approach. Electron correlation was included using multireference configuration interaction with singles and doubles, including the Pople correction for size extensivity, multireference averaged quadratic coupled cluster (MR-AQCC) and MR-AQCC based on linear response theory. There is a very high density of electronic states in this diradical system—there are more than 17 states within 7 eV of the ground state including two 3s …