𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Polarizable continuum model study of solvent effects on electronic circular dichroism parameters

✍ Scribed by Pecul, Magdalena; Marchesan, Domenico; Ruud, Kenneth; Coriani, Sonia


Book ID
120289509
Publisher
American Institute of Physics
Year
2005
Tongue
English
Weight
468 KB
Volume
122
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Solvent effects on the spin–spin couplin
✍ Magdalena Pecul; Kenneth Ruud πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 213 KB πŸ‘ 1 views

The solvent shifts of the spin-spin coupling constants of acetylene were calculated using the polarizable continuum model (PCM) for solvents ranging in polarity from cyclohexane to water, using both density functional theory (DFT) and the complete active space self-consistent field (CASSCF) method.