Physical Sciences and Mathematics Commons^™

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 …

Laser Spectroscopy Of Radicals Containing Group Iiia And Va Elements, Robert A. Grimminger

Theses and Dissertations--Chemistry

Radicals are interesting to study because of importance in so many processes such as semiconductor growth or stellar evolution. Laser induced fluorescence (LIF) and wavelength resolved emission spectra of jet cooled HPS, HAsO, AsD₂, H₂PS, and F₂BO have been measured using the pulsed discharge jet technique.

Several bands in the à ¹A′′ − X̃ ¹A′ transition of HPS were observed and assigned with the help of ab initio calculations. The ab initio geometries showed that HPS does not follow Walsh’s predictions for the angle change upon electronic excitation; Walsh predicts an increase …

Further Analysis Of Electronic States In The Muffin-Tin Model Of A Disordered Alloy, L. Schwartz, A. Bansil

Arun Bansil

Several new results on the evaluation of the spectral function A(k⃗,E) and average density of states ρ(E) in a realistic model of a substitutional binary alloy are presented. This work is primarily concerned with the conditions under which a given approach can be relied upon to yield a non-negative spectrum. In the average t matrix and coherent-potential approximations, a link is established between the sign of A(k⃗,E) and the Argand diagram for the energy-shell matrix elements τL of the effective atomic scattering operators: If τL lies within the unitarity circle, then A(k⃗,E)>0. The connection between this result and our …

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 (Sr_1−xCa_x)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 ρ_ab∝T^α (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

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 …

Rotationally Resolved Laser Spectroscopy Of The 3s2Σ+ ← 2p2ii Transition In 6li20ne And 7li20ne Van Der Waals Molecules, Chang Jae Lee

Physics Theses & Dissertations

The rotationally resolved absorption spectrum of the ⁶Li²⁰Ne and ⁷Li²⁰Ne 3s²Σ⁺ ← 2p² II transition has been observed. For each isotope, thirteen vibrational transitions from four vibrational levels (v"=0, 1, 2, and 3) of the lower 2p² II to six (v’=0, 1, 2, 3, 4, and 5) of the upper 3s*Σ⁺ electronic state have been rotationally analyzed. Adiabatic potentials and dissociation energies for both states have been obtained through an inverse perturbation analysis. For the 2p²II state, a well depth of 212(5) cm^-1 and an …