Density functional calculations of the polarizability and second-order hyperpolarizability of C_{50}Cl_{10}
✍ Scribed by Yang, Yi; Wang, Fu-He; Zhou, Yun-Song; Yuan, Lanfeng; Yang, Jinlong
- Book ID
- 115495580
- Publisher
- The American Physical Society
- Year
- 2005
- Tongue
- English
- Weight
- 247 KB
- Volume
- 71
- Category
- Article
- ISSN
- 1050-2947
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The QED-MP2 model based on the quasi-energy derivative method in the second-order Moller-Plesset perturbation theory is formulated, and frequency-dependent (dynamic) polarizabilities [a(-w; o~)] for H20 and NH3 are calculated. Dynamic polarizabilities obtained for HzO agree with experimental values.
## Abstract Correlation corrections to coupled Hartree–Fock (CHF) static dipole polarizabilities and dipole moment of the HF molecule are calculated using third‐order Rayleigh–Schrödinger perturbation theory with Møller–Plesset partitioning (RSMP) in a finite‐field procedure. Computations are also