Computational Chemistry

Chapter 7, Harder Questions, Answers Q8 The multielectron wavefunctionCis a function of the spatial and spin coordinates of all ...

for implementing them (1964, 1965). It is not far from the truth to say that the use of DFT in chemistry began, with this method ...

Force and force constant, for a spring or bond, reflect the dependence of energy on extension: Force¼F¼#dE=dx (1) Force constant ...

Chapter 8, Harder Questions, Answers Solvation In microsolvation, should thesolvent molecules be subjected to geometry optimiza ...

Why is parameterizing a continuum solvent model with the conventional dielec- tric constant possibly physically unrealistic? Th ...

Done right means that in comparing the energy of two systems one must utilize corresponding electron promotions (“excitations”). ...

This is significantly higher than with twice the energy of one beryllium atom: 2 %#14.6134355¼#29.226871;#29.2192481#(#29.226871 ...

straightforward closed-shell species, and is a linear combination of a few determi- nants for open-shell species. If you don’t u ...

Chapter 8, Harder Questions, Answers Heavy Atoms and Transition Metals Is the result of the calculation in question 5 above tru ...

The “free-electron” sea confers on the substance typical metallic properties (Cotton FA, Wilkinson G, Gaus PL (1995) Basic inorg ...

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Index A ab initio, 2–5, 175–373 ab initio applications, 281–372 ab initio calculations details, 176–232 illustrated with protona ...

BBB1K functional, 484 B1B95 functional, 461, 484 benzene, aromaticity, 102, 137, 139, 253, 307–8, 361 B88 functional, 463 B98 fu ...

cyclopropylidene to allene, 269, 327–8, 418, 478, 482 D Dalton, J., 92 de Broglie, 98 delectrons, 550, 652 Democritus, 92 densit ...

enthalpy (heat) of formation, 313–23, 332, 401–3, 406, 409–11, 419, 420, 436, 481 entropy, 292, 293, 295, 296, 298, 300, 301, 32 ...

gradient, of potential energy surface, 28, 30, 33, 35, 36 GVB.Seegeneralized valence bond H Hamiltonian, 119, 166, 177–9, 185–6, ...

integral (cont.) two-electron, two-electron repulsion, 208, 216, 218–20, 222, 231–8, 251, 262, 263 intermediate neglect of diato ...

MNDOC, 403, 407, 408, 417, 418, 421, 423 MNDO/d, 403, 407–9, 420 model chemistry, 320, 535–9, 547 MOLCAS (software), 579–80 mole ...

Pariser-Parr-Pople (PPP) method, 392, 394, 396–7, 399, 405, 437 partial derivatives, 16 Pauli “correction,” 196 Pauli exclusion ...

origin of, 87–91 SCRF.Seeself-consistent reaction field secular determinants, 149 secular equations, 123, 145–7, 149–53, 166, 16 ...