Density Functional Theory: Functionals and Effective Potentials |
Contents
Density Functional Theory Calculations of Pericyclic | 1 |
O Wiest and K N Houk 1 | 24 |
R F Nalewajski J Korchowiec and A Michalak 25 | 98 |
Copyright | |
3 other sections not shown
Common terms and phrases
acidic activation energy adsorbate adsorption AIM charges AIM FF indices calculations charge displacements charge reorganization charge sensitivities Chem Phys Chem Soc chemical potential chemical reactivity chemisorption Claisen rearrangement cluster components constituent atoms coordinate corresponding CT-active cyclobutene decoupling defined Density Functional Theory DFT methods diagonal discrete spectra eigenvalue electron population electronegativity ensemble equations extended systems external CT FF diagram fragment Fukui function geometries global softnesses hardness matrix Hartree-Fock Houk KN inter-reactant interaction energy isoelectronic isolated reactants kcal/mol Kohn-Sham Kohn-Sham equations Korchowiec localized systems methyl molecule Nalewajski RF nonlocal nuclear number of electrons off-diagonal orbitals oxygens Panel Parr RG partitioning perturbation Phys Rev polarizational predicted quantities reactants reactive system reactivity indices reactivity theory represent resolution Sect shift softness kernels subsystems surface tion toluene transformation transition structures values vanadium vector ΟΝ ст