Optimization of the Effective Hamiltonian Parameters in a Semiempirical Method of Calculation of Complex Atomic Spectra
β Scribed by A. Ramonas
- Book ID
- 111588441
- Publisher
- Springer US
- Year
- 2003
- Tongue
- English
- Weight
- 46 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0021-9037
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π SIMILAR VOLUMES
The self-consistent reaction field (SCRF) method proposed by Miertus, Scrocco, and Tomasi (MST) has been optimized for MNDO and PM3 semiempirical Hamiltonians. Different algorithms used to compute the molecular electrostatic potential (MEP) and different solute cavities have been investigated. The a
We have derived expressions of second-order effective Hamiltonian parameters of XY4 molecules in the tetrahedral formalism (1992, J. P. Champion et al., "Spectroscopy of the Earth's Atmosphere and Interstellar Medium: Spherical Top Spectra," Academic Press, San Diego). They are written as a function