Computational Chemistry

function. Parr and Yang argue that a large value off(r) at a site favors reactivity at that site, but to apply the concept to sp ...

species of interest to us; this avoids the problem of trying to do a geometry optimiza- tion on a species that may not be a stat ...

electrostatic potential charges (the G98 keyword Pop¼MK was used) again using B3LYP/6-31+G*: fk"ðSÞ¼qðS;anionÞ"qðS;neutralÞ¼ 16 ...

This reaction involves electrophilic attack by HNC on the alkyne, to give a zwitterion which reacts further. Can our concepts be ...

The softness is thens¼1/(I"A)¼1/[(0.37840"("0.10999]¼2.048 h"^1 So the local softness of the two carbons as nucleophiles (softne ...

philicity” shown above and dual philicity to give a “multiphilic descriptor” which reflects simultaneously the nucleophilicity a ...

DFT works with electron density, which can be measured and is easily intui- tively grasped [ 4 ], rather than a wavefunction, a ...

today, DFT is not variational – it can give an energy below the true energy. In the Kohn–Sham approach the energy of a system is ...

These values are somewhat better than the ab initio MP2 energy difference values, and are considerably better than MP2 Koopmans’ ...

Thomas LH (1927) Proc Camb Phil Soc 23:542; reprinted in March NH (1975) Self- consistent fields in atoms. Pergamon, Oxford Ref ...

Schwabe T, Grimme S (2007) Phys Chem Chem Phys 9:3397, and references therein. B2PLYP does have empirical parameters, albeit ju ...

Tao J, Pewdew JP, Staroverov VN, Scuseria GE (2003) Phys Rev Lett 91:146401 Scheiner AC, Baker J, Andzelm JW (1997) J Comput Ch ...

Wiberg KB, Stratman RE, Frisch MJ (1998) Chem Phys Lett 297:60 Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic ...

feeling for chemical potential. Eur J Phys 27:353. (d) Baierlein R (2001) An explanation of chemical potential in different ways ...

Easier Questions............................................................. State the arguments for and against regarding DFT ...

Merrill et al. have said that “while solutions to the [HF equations] may be viewed as exact solutions to an approximate descrip ...

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Chapter 8 Some “Special” Topics: Solvation, Singlet Diradicals, A Note on Heavy Atoms and Transition Metals Chapters 1 to 7: (a) ...

8.1.1 Perspective....................................................... Calculations on isolated molecules, unencumbered by sol ...

molecule. Continuum solvation, implicit solvation, places the solute molecule in a cavity in a continuous medium which simulates ...