Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Physics
Ground State Of The Singly Ionized Oxygen Vacancy In Rutile Tio2, A. T. Brant, Nancy C. Giles, Shan Yang (杨山), M. A. R. Sarker, S. Watauchi, M. Nagao, I. Tanaka, D. A. Tryk, A. Manivannan, Larry E. Halliburton
Ground State Of The Singly Ionized Oxygen Vacancy In Rutile Tio2, A. T. Brant, Nancy C. Giles, Shan Yang (杨山), M. A. R. Sarker, S. Watauchi, M. Nagao, I. Tanaka, D. A. Tryk, A. Manivannan, Larry E. Halliburton
Faculty Publications
Results from electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) experiments are used to establish the model for the ground state of the singly ionized oxygen vacancy in the interior of bulk rutile TiO2 crystals. Hyperfine from 47Ti and 49Ti nuclei show that the unpaired electron in this S = 1/2 defect is localized on one titanium ion adjacent to the oxygen vacancy (i.e., the spin is not shared by two titanium ions). These defects are formed at low temperature (∼35 K) in as-grown oxidized crystals when sub-band-gap 442 nm laser light converts doubly ionized nonparamagnetic …
Vpt2+K Spectroscopic Constants And Matrix Elements Of The Transformed Vibrational Hamiltonian Of A Polyatomic Molecule With Resonances Using Van Vleck Perturbation Theory, Andreana M. Rosnik, William F. Polik
Vpt2+K Spectroscopic Constants And Matrix Elements Of The Transformed Vibrational Hamiltonian Of A Polyatomic Molecule With Resonances Using Van Vleck Perturbation Theory, Andreana M. Rosnik, William F. Polik
Faculty Publications
Vibrational levels of polyatomic molecules are analysed with Van Vleck perturbation theory to connect experimental energy levels to computed molecular potential energy surfaces. Vibrational matrix elements are calculated from a quartic potential function via second-order Van Vleck perturbation theory, a procedure that treats both weak and strong interactions among vibrational states by approximately block-diagonalising the vibrational Hamiltonian. A clear and complete derivation of anharmonic and resonance constants as well as general expressions for both on- and off-diagonal matrix elements of the transformed Hamiltonian is presented. The equations are written in partial fraction form and as a constant multiplied by a …