Atomic and Molecular Calculations with the Pseudopotential Method. V. Two‐Valence‐Electron Energy Values and Oscillator Strengths for Some (ns)2 Ground States and (nsml) Singly Excited States

1969 ◽  
Vol 51 (11) ◽  
pp. 5090-5095 ◽  
Author(s):  
George McGinn
Keyword(s):  
Excited States ◽  
Electron Energy ◽  
Valence Electron ◽  
Ground States ◽  
Oscillator Strengths ◽  
Pseudopotential Method ◽  
Molecular Calculations

The electronic structure of the first row hydrides BH, CH, NH, OH and FH II. Excited states

1959 ◽  
Vol 249 (1258) ◽  
pp. 402-413 ◽  
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Electron Correlation ◽  
Ground States ◽  
Oscillator Strengths ◽  
Excitation Energies ◽  
Vertical Excitation ◽  
Experimental Values ◽  
Vertical Excitation Energies ◽  
Dipole Length

Previous calculations on the ground states of the hydrides are extended to include the stable excited states. The ab initio orbital calculations predict vertical excitation energies which differ from the experimental values by as much as 2eV. However, when allowance is made for the effects of atomic electron correlation all errors in the calculated excitation energies become less than 0·2eV. The locations of excited states of different multiplicities from those of the ground states are predicted to within this accuracy. The oscillator strengths of allowed transitions from the ground states are calculated using both the dipole-length and dipole-velocity formulae. The dipole-length values are in fair agreement with the only experimental value available (for OH 2 ll → 2 ∑ + ), whereas the dipole-velocity values are much too large. Possible improvements in the accuracy of the calculations are discussed.

Apparent oscillator strengths for molecular oxygen derived from electron energy‐loss measurements

1975 ◽  
Vol 63 (1) ◽  
pp. 241-248 ◽  
Author(s):  
Russell H. Huebner ◽  
R. J. Celotta ◽  
S. R. Mielczarek ◽  
C. E. Kuyatt
Keyword(s):  
Energy Loss ◽  
Molecular Oxygen ◽  
Electron Energy ◽  
Oscillator Strengths ◽  
Electron Energy Loss

The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion

1966 ◽  
Vol 19 (9) ◽  
pp. 1567 ◽  
Author(s):  
RD Brown ◽  
EK Nunn
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Electron Energy ◽  
Electronic Structures ◽  
Valence Electron ◽  
Bond Orders ◽  
Bond Lengths ◽  
Molecular Orbital Study ◽  
Crystalline Environment ◽  
Asymmetric Stretch

A VESCF molecular-orbital study of the electronic structure of the triiodide anion in its crystalline environment in caesium triiodide and in tetraphenylarsonium triiodide reveals the effect of the lattices upon the electronic structures. The calculated total valence-electron energy as a function of the position of the central iodine nucleus provides an understanding of the observed geometries of the anion in the two crystals. The energy plot also implies that the asymmetric stretch of the triiodide is strongly anharmonic in the crystal. A satisfactory correlation exists between observed iodine : iodine bond lengths and computed bond orders.

Energy Levels of Core-Excited States and Atomic Oscillator Strengths for Boron and Boron-like Ions (abstract)

2009 ◽  
Author(s):  
Magda A. Rahim ◽  
Beverly Karplus Hartline ◽  
Renee K. Horton ◽  
Catherine M. Kaicher
Keyword(s):  
Excited States ◽  
Energy Levels ◽  
Oscillator Strengths
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