Density Functional Theory IV: Theory of Chemical Reactivity |
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activation energy adsorption approximation atoms bond calculations changes charge charge displacements Chem Phys Chem Soc chemical potential chemical reactivity closed cluster collective components concepts Consider contributions coordinate corresponding defined density derivatives determine diagonal diagram direction displacements distribution effects electron electron population equations equilibrium exhibit expression external FF indices follows fragment Fukui function function geometries give given global hardness important increase interaction interest internal involving issue kcal/mol Kohn-Sham localized mapping matrix methods modes molecular molecule Nalewajski RF nonlocal normal nuclear observed obtained off-diagonal orbitals oxygens Panel Parr partitioning perturbation polarization populational positive predicted present quantities reactants reaction reactivity reference relative relaxed remaining represent resolution respectively response Sect seen sensitivities shift shown shows similar softness surface theory tion toluene transformation transition structures values vector
Bibliographic information
| Title | Density Functional Theory IV: Theory of Chemical Reactivity Density Functional Theory, Roman F. Nalewajski Topics in Current Chemistry |
| Editor | R.F. Nalewajski |
| Contributors | R.F. Nalewajski, M.H. Cohen, K.N. Houk, J. Korchowiec, A. Michalak, O. Wiest |
| Edition | illustrated |
| Publisher | Springer Berlin Heidelberg, 1996 |
| ISBN | 3540611312, 9783540611318 |
| Length | 187 pages |
| Subjects | › › Science / Chemistry / General Science / Chemistry / Organic Science / Chemistry / Physical & Theoretical |
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