Ab initio calculation of curved-wave EXAFS amplitude and phase functions
β Scribed by A.G. McKale; G.S. Knapp; B.W. Veal; A.P. Paulikas; S.-K. Chan
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 258 KB
- Volume
- 158
- Category
- Article
- ISSN
- 0921-4526
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π SIMILAR VOLUMES
A modified scheme of a previously developed concept of atomic valence numbers in molecules is presented. The relation to population analysis is demonstrated. The scheme is suitable for ab initio wave functions with extended basis sets. The procedure involved a combination of symmetric orthogonalizat
The millimeter-wave spectra of 2.5 -dihydrofuran in the ground state, the first five excited states of the ring-puckering vibration, and the first excited state of the ring-twisting vibration have been measured in the frequency range \(100-250 \mathrm{GHz}\). The main features of the observed ring-p
## Abstract Calculations at the STOβ3G and 4β31G levels have been carried out on propylamine and ethylmethylamine, using geometries determined by molecular mechanics by allowing complete molecular relaxation in all degrees of freedom except for torsion about the central bond, and at 30Β° increments