Goddard

E. D. Goddard, ed.. Monolayers, Advances in Chemistry Series 144, American Chemical Society, 1975. 

Goddard W A III 2000 webpage http //www.caltech.edu/ chemistrv/Faculties/Goddard.html... 

Goddard W A III and Flarding L B 1978 The desoription of ohemioal bonding from ah initio oaloulation Ann. Rev. Phys. Chem. 29 363-96... 

Flunt W J and Goddard W A III 1969 Excited states of FI2O using improved virtual orbitals Chem. Phys. Lett. 3 414-18... 

Bobrowiez F W and Goddard W A III 1977 The self-eonsistent field equations for generalized valenee bond and open-shell Hartree-Foek wave funetions Modern Theoretical Chemistry vo 3, ed H F III Sehaefer (New York Plenum) pp 97-127... 

Andres R P, Averback R S, Brown W L, Brus L E, Goddard W A III, Kaldor A, Louie S G, Moscovits M, Peercy P S, Riley S J, Siegel R W, Spaepen F and Wang Y Research opportunity on clusters and cluster-assembled materials—a department of energy, council on materials science panel report J. Mater. Res. 4 704... 

Goddard G D 1986 Polymer-surfaotant interaotion. Part 1. Unoharged water-soluble polymers and oharged surfaotants Colloid Surf. 19 255-300... 

Lindman B and Thalberg K 1993 Polymer-surfaotant interaotions—reoent developments/nferacf/ons of Surfaotants with Polymers and Proteins ed E Goddard and K P Ananthapadmanabhan (Booa Raton, FL Chemioal Rubber Company) pp 203-76... 

Electi ocyclic reactions are examples of cases where ic-electiDn bonds transform to sigma ones [32,49,55]. A prototype is the cyclization of butadiene to cyclobutene (Fig. 8, lower panel). In this four electron system, phase inversion occurs if no new nodes are fomred along the reaction coordinate. Therefore, when the ring closure is disrotatory, the system is Hiickel type, and the reaction a phase-inverting one. If, however, the motion is conrotatory, a new node is formed along the reaction coordinate just as in the HCl + H system. The reaction is now Mdbius type, and phase preserving. This result, which is in line with the Woodward-Hoffmann rules and with Zimmerman s Mdbius-Huckel model [20], was obtained without consideration of nuclear symmetry. This conclusion was previously reached by Goddard [22,39]. 

Ding, H.Q., Karawasa, N., Goddard III, W.A. Optimal spline cutoffs for Coulomb and van der Waals interactions. Chem. Phys. Lett. 193 (1992) 197-201. 

The Universal Force Field, UFF, is one of the so-called whole periodic table force fields. It was developed by A. Rappe, W Goddard III, and others. It is a set of simple functional forms and parameters used to model the structure, movement, and interaction of molecules containing any combination of elements in the periodic table. The parameters are defined empirically or by combining atomic parameters based on certain rules. Force constants and geometry parameters depend on hybridization considerations rather than individual values for every combination of atoms in a bond, angle, or dihedral. The equilibrium bond lengths were derived from a combination of atomic radii. The parameters [22, 23], including metal ions [24], were published in several papers. 

Th ese vahi es are from Mayo, Olafson, an d Goddard. /. /Vry.s. Chem. 94, 8897 (1990)1 with additional values from A, Bondi U Phy.s. Chem- 68,441 ( I 964)), Th c values for the rare gases are from Davidson s book, Siaiistical Mechanics, McGraw-Hill, 1962,... 

Figure 6.25 reprinted from Chemical Physics Letters, 196, Ding H-Q, N Karasawa and W A Goddard III, T he Reduced Cell Multipole Method for Coulomb Interactions in Periodic Systems with Million-Atom Unit Cells, 6-10, 1992, with permission of Elsevier Science. 

One widely used valence bond theory is the generalised valence bond (GVB) method of Goddard and co-workers [Bobrowicz and Goddard 1977]. In the simple Heitler-London treatment of the hydrogen molecule the two orbitals are the non-orthogonal atomic orbitals on the two hydrogen atoms. In the GVB theory the analogous wavefunction is written ... 

Drowicz F W and W A Goddard IB 1977. The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree-Fock Wave Functions. In Schaeffer H F III (Editor). Modem Theoretical Chemistry III, New York, Plenum, pp. 79-127. 

Rappe A K, C J Casewit, K S Colwell, W A Goddard III and W M Skiff 1992. UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations. Journal of the American Chemical Society 114 10024-10035. 

Rappe A K and W A Goddard III 1991. Charge Equilibration for Molecular Dynamics Simulations. Journal of Physical Chemistry 95 3358-3363. 

There have been some attempts to compute nonlinear optical properties in solution. These studies have shown that very small variations in the solvent cavity can give very large deviations in the computed hyperpolarizability. The valence bond charge transfer (VB-CT) method created by Goddard and coworkers has had some success in reproducing solvent effect trends and polymer results (the VB-CT-S and VB-CTE forms, respectively). 

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