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The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies

✍ Scribed by Byrd, Edward F. C.; Sherrill, C. David; Head-Gordon, Martin


Book ID
118231088
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
172 KB
Volume
105
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES


Equilibrium geometries and harmonic vibr
✍ Santo Di Bella; Giuseppe Lanza; Ignazio L. FragalΓ  πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 421 KB

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.