Calculation of oscillator strengths for π-electron molecules
✍ Scribed by Margaret L. Bailey
- Publisher
- Springer
- Year
- 1972
- Tongue
- English
- Weight
- 83 KB
- Volume
- 26
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
Generalized oscillator strengths for a number of singlet transitions of the NH, molecule, evaluated according to the random-phase approximation approach, are presented and discussed so as to provide characterization of some portions of the Bethe surface of the molecule.
The vector (observable) part of the hyperpolarizability tensor for frequency doubling, b"\_( -2w; w, o), is calculated using perturbation theory and the PPP model Hamiltonian. Calculations for a dozen representative molecules show that this method yields results in excellent agreement with experimen
The operntor associated with the so-called "time derivative of the dipole acceleration" foorm;rlntloa of the oscillator strength has previously been found to be imalid for escitations to or from s-orbitats. It is shown that the use of n cut-off Coutomb potential teads to contributions of delta func