On the validity of the core-point-charge approximation for inner subshells of atoms
β Scribed by P. Politzer; K.C. Daiker
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 646 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The inhomogeneous broadening of the absorption spectra of adsorbed atoms on the surface of a solid arising from the anharmonicity of the adbond is studied. It is shown that If the energy exchange rate between the adbond and the substrate is sufficiently large, the mhomogeneous component of the spect
## Abstract The present work provides a detailed investigation on the use of singular value decomposition (SVD) to solve the linear leastβsquares problem (LLS) for the purposes of obtaining potentialβderived atomβcentered point charges (PD charges) from the __ab initio__ molecular electrostatic pot