The conventional method of calculating polarizabilities ((Y) and hyperpolarizabilities (8, v) is discussed.
Comments on adiabatic calculations of the electrical properties of molecules
β Scribed by Saul T. Epstein
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 179 KB
- Volume
- 133
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The dipole moment, quadrupole moment and dipole polarisability of 03 are calculated by the self-consistent field (SCF), many-body perturbation theory (MBPT), complete active space SCF (CASSCF), restricted active space SCF (RASSCF), multireference CI (MRCI) and CASSCF-perturbation theory (CASPT) meth
## Abstract A finiteβfield method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (ΞΌ), polariz
It is shown that the generator coordinate approximation introduces non-adiabatic effects of the correct sign (ener,g lowerinrz) and size (Born-Oppenheimer analysis)\_ The theoretical expression applied to diatomic molecules qualitatively explains the observed trends of non-adiabatic energy correctio