Fuute field SCF hI0 calculations are reported for LlBr over a range of bond &stance from 3 8 4 to 15 a0 Values of the pau potential. dipole moment and polanzablhty tensor are reported, and the polanzabthty curves compared with those of LIF and LKI
The polarizability of KCl
β Scribed by D.G. Bounds; A. Hinchliffe
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 244 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
We report near-Hartree-Fock hrnit SCF MO calculatiom of the v.Gation of thc pclarirabdlty of KCI wlth bond distnncc. 1Xe reiults zc compared wirh those obtaincd previously for LiCI and Arz.
π SIMILAR VOLUMES
We have calculated the lowest excitation energies and the static dipole polarizability of Li-as well as the electron affinity of Li using current quantum-chemical methods, including full CI. We have studied the convergence of the polarizability with the size of the orbital basis set. We find that el
We have computed the static dipole polarizability, second hyperpolarizability, quadrupole polarizability and dipole-dipolequadrupole hyperpolarizability for the Ne atom, using large Gaussian basis sets and coupled cluster wavefunctions. Correlation effects are substantial, ranging from 15% for the d
The purpose of this study is the calculation of the electric polarizability tensor for anthracene at the SCF level. The finite-field method and Dunning's 9s5p basis set augmented with one set of polarization functions were used. To provide an estimate of the accuracy of the results presented, the po