Full geometry optimizations of core ionized species and their equivalent core ions: an ab initio study of energies, geometries, charges and vibrational frequencies
β Scribed by David B. Adams
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 480 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0368-2048
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π SIMILAR VOLUMES
The equilibrium geometries and the harmonic vibrational frequencies of lanthanum trihalides, I& and La&, have been studied using ab initio relativistic effective core potential Hartree-Fock, complete active space multiconfigurational self-consistent field and configuration interaction calculations.
The equilibrium geometries and harmonic vibrational frequencies of some lanthanide trihalides LnX 3 (Ln ~ Gd, Lu; X -= F, CI) have been investigated using ab initio relativistic effective core potential Hartree-Fock, complete active space multiconfigurationai self-consistent field and second-order M