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|Title:||INDO- EHP method for semiempirical calculation of molecular excited states: A case study with the low-lying states of ketene|
|Authors:||Chandra, A K|
|Abstract:||Electron-hole potential (EHP) theory for singly excited states is developed within the Intermediate Neglect of Differential Overlap (INDO) approximation. The resulting model has been applied to investigate the molecular structure and transition energies for the excited states of ketene for which enough supporting data are available. A Walsh type analysis based on orbital energies and a population-based analysis of the different excitations have been performed with the help of EHP-improved orbitals.|
|Appears in Collections:||IJC-A Vol.29A(12) [December 1990]|
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|IJCA 29A(12) 1143-1148.pdf||453.09 kB||Adobe PDF||View/Open|
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