The mechanism of reactions of phosphorus-containing molecules with chloral: Density functional theory calculations
โ Scribed by R. M. Aminova; L. I. Savostina
- Book ID
- 111472417
- Publisher
- Pleiades Publishing
- Year
- 2008
- Tongue
- English
- Weight
- 203 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1990-7931
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used
Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to