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A generalized multistructural wave function (1993)

Hollauer, Eduardo ; Nascimento, Marco Antonio Chaer

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 99 (1993), S. 1207-1214

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ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: A generalized multistructural (GMS) wave function is presented which combines the advantages of the self-consistent-field molecular orbital (SCF-MO) and valence bond (VB) models, preserving the classical chemical structures but optimizing the orbitals in a self-consistent way. This wave function is particularly suitable to treat situations where the description of the molecular state requires localized wave functions. It also provides a very convenient way of treating the electron correlation problem, avoiding large configuration interaction (CI) expansions. The final wave functions are much more compact and easier to interpret than the ones obtained by the conventional methods, using orthogonal orbitals. Applications of the GMS wave functions to a variety of systems are presented.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.465364

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Digitale Medien

Ground and first excited states of fractionally charged sodium atoms (1993)

Pavão, A. C. ; Craw, John Simon ; Nascimento, Marco Antonio Chaer

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 48 (1993), S. 219-224

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The energy levels in sodium atoms with quarks attached to the nucleus are obtained using the configuration interaction method. It is found that the calculated 3p (2P) → 3s (2S) electronic transition in the Na-1/3 quark-atom system is in agreement with that predicted by extrapolation of experimental data. Also, ionization potentials of fractionally charged sodium atoms are discussed. © 1993 John Wiley & Sons, Inc.

Zusätzliches Material: 1 Ill.