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
β¦ LIBER β¦
Non-linear optical properties of organic molecules. Part 14.?Calculations of the structure, electronic properties and hyperpolarisabilities of cyclopentadienylpyridines
β Scribed by Morley, John O.
- Book ID
- 126500201
- Publisher
- Royal Society of Chemistry
- Year
- 1994
- Tongue
- English
- Weight
- 362 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0956-5000
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The valence electronic properties of some unsubstituted and peripherally substituted oxo-titanium phthalocyanines are reported. Semiempirical quantum chemical calculations show that the nature of peripheral substituents has a strong bearing on the valence electronic properties, including the state d