Thesis (Ph. D.)--University of Nevada, Reno, 2007. / "May, 2007." Includes bibliographical references (leaves 94-101). Online version available on the World Wide Web.

Neste trabalho, descrevemos os conceitos de alinhamento e orientação baseados no formalismo de Fano e Macek e estudamos a fotoionização do estado fundamental do átomo de Hélio. Para isso usou-se uma função de onda aproximada obtida a partir da diagonalização do operador de Gailitis- Damburg. A anisotropia do sistema formado após a colisão foi caracterizada através do cálculo da densidade eletrônica do íon e através do tensor de alinhamento e do vetor de orientação. O comportamento destes parâmetros para as transições n? -> 1s e n->n-1 em função de n (número quântico principal do íon) foi graficado para as duas simetrias relevantes, 1P° e 3P°. Observamos que o alinhamento máximo do sistema, em relação ao eixo de maior simetria definido como sendo o eixo z ocorre no limite de Wannier (n-> ?). Nesta situação o elétron iônico se encontra ao longo do eixo z para a simetria 3 P° e perpendicular ao eixo z para a simetria 1 P°. Esse fenômeno é causado pela interação elétron-elétron / In this work we describe the concepts of aligrnment and orientation based on the formalism of Fano and Macek formalism and we study the photoionization of the Helium atom ground state. We have used an approximate wave function obtained from the diagonalization of the Gailitis- Damburg operator. The anisotropy of the system formed after the colision was measured through the calculation of the ion electronic density and also by the use of the alignment tensor and orientation vector. The behaviour of these parameters for the transitions np ->1s and n ->n-1 as a function of n (the principal quantum number of the ion) was plotted for both the relevant symmetries, 1 P° and 3 P°. We have observed that the maximum alignment of the system, with respect to the dominant symmetry axis defined as the z axis, occurs in the Wannier threshold (n->?). This leads to the alignment of the ionic electron along the z axis for the 3 P°symmetry, and orthogonal to the z axis for the 1P° symmetry. This phenomenom is caused by the electron-electron Ínteraction.

The effect of initial state correlation on high-energy dipole photoionization is considered and it is shown that for almost all atomic electron the asymptotic high-energy dependence is E-7/2, and the dominant transition is an ionization plus excitation satellite transition. This is demonstrated in numerical calculations of the photoionization of Ge4p2 1S and Sn 5p2 1S.

Not available / text

Thesis (Ph. D.)--University of Nevada, Reno, 2006. / "August, 2006." Includes bibliographical references (leaves xx-xx). Online version available on the World Wide Web.

Thesis (Ph. D.)--Virginia Commonwealth University, 2004. / Prepared for: Dept. of Chemistry. Includes bibliographical references (leaves 143-157). Also available online.

Thesis (Ph. D.)--University of Texas at Austin, 2006. / Vita. Includes bibliographical references.

Thesis (M.S.)--University of Nevada, Reno, 2006. / "December, 2006." Includes bibliographical references (leaves 55-58). Online version available on the World Wide Web.

The photoionization cross sections of small fullerenes (C28, C32, C40, C44, and C50), and the outer and near-outer shells of atoms (noble gases, alkaline earth) confined endohedrally inside a C60 molecule are calculated employing a time-dependent local density approximation formulation. Plasmon and confinement resonances are found to be a general feature of these cross sections, and dramatic interchannel coupling effects, significantly increasing the atomic cross sections, are exhibited in all cases in the vicinity of the C60 plasmons. Hybridization effects, the mixing of the atomic and cage bound state wave functions, are also found, but no systematics of the hybridization present themselves. Also, in the case of Ar@C60, Inter-atomic Columbic decay (ICD) has been found and studied.

Neste trabalho, descrevemos os conceitos de alinhamento e orientação baseados no formalismo de Fano e Macek e estudamos a fotoionização do estado fundamental do átomo de Hélio. Para isso usou-se uma função de onda aproximada obtida a partir da diagonalização do operador de Gailitis- Damburg. A anisotropia do sistema formado após a colisão foi caracterizada através do cálculo da densidade eletrônica do íon e através do tensor de alinhamento e do vetor de orientação. O comportamento destes parâmetros para as transições n? -> 1s e n->n-1 em função de n (número quântico principal do íon) foi graficado para as duas simetrias relevantes, 1P° e 3P°. Observamos que o alinhamento máximo do sistema, em relação ao eixo de maior simetria definido como sendo o eixo z ocorre no limite de Wannier (n-> ?). Nesta situação o elétron iônico se encontra ao longo do eixo z para a simetria 3 P° e perpendicular ao eixo z para a simetria 1 P°. Esse fenômeno é causado pela interação elétron-elétron / In this work we describe the concepts of aligrnment and orientation based on the formalism of Fano and Macek formalism and we study the photoionization of the Helium atom ground state. We have used an approximate wave function obtained from the diagonalization of the Gailitis- Damburg operator. The anisotropy of the system formed after the colision was measured through the calculation of the ion electronic density and also by the use of the alignment tensor and orientation vector. The behaviour of these parameters for the transitions np ->1s and n ->n-1 as a function of n (the principal quantum number of the ion) was plotted for both the relevant symmetries, 1 P° and 3 P°. We have observed that the maximum alignment of the system, with respect to the dominant symmetry axis defined as the z axis, occurs in the Wannier threshold (n->?). This leads to the alignment of the ionic electron along the z axis for the 3 P°symmetry, and orthogonal to the z axis for the 1P° symmetry. This phenomenom is caused by the electron-electron Ínteraction.