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Optimization of the Effective Hamiltonian Parameters in a Semiempirical Method of Calculation of Complex Atomic Spectra

✍ 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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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

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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