Calculation of conformations of organic molecules
β Scribed by A.I. Kitaygorodsky
- Publisher
- Elsevier Science
- Year
- 1960
- Tongue
- French
- Weight
- 964 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0040-4020
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π SIMILAR VOLUMES
First-order hyperpolarizabilities fl of some organic molecules are calculated by the CNDO/S-CI method, with an account taken of intermolecular interactions. The molecular hyperpolarizability is shown to deviate by more than one order of magnitude because of these interactions. The results, obtained
Formulas are given for convergence-accelerated lattice sums over all intermolecular Coulomb, London, and repulsive interactions. Their implementation in the consistent force field is described. Optimum values of convergence constant and summation limit are found for r-12, r-', and r-l interaction te