Finite field calculations of molecular polarizability and hyperpolarizabilities for organic π-electron systems
✍ Scribed by G.R.J. Williams
- Book ID
- 119116869
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 489 KB
- Volume
- 151
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
A finite-perturbation method is used for obtaining approximate valence-shell eigenfunctions of molccules interacting with uniform static electric fields within the frame\vork of unrestricted oper;-shell CNDO/II theory. For a series of axially symmetric molecules, components of the polarizability ten
The fmite&ld coupled-cluster doubla (CCD) model, supplemented by fourth-order singles and triples contributions corn. puted with CCD amplitudes, is used to calculate the dipole-dipole-quadrupole (8) and second dipole (y) hyperpolarizabilities, and the dipole (cr,) and quadrupole ((Ye) polarizabiliti