Force field methods hydrogen bonds

AMI Cambridge Structural Database Carbohydrate Force Fields Conformational Analysis 1 Conformational Analysis 2 Conformational Analysis 3 Continuum Solvation Crystal Structure Calculations 1 Crystal Structure Calculations 2 Cyclodextrins Force Fields MM3 Hydrogen Bonding 1 Hydrogen Bonding 2 Hydrogen Bonds Semiempirical Methods Hyperconjugation MNDO Natural Bond Orbital Methods PM3 Solvation Carbohydrates. 

The various types of successful approaches can be classified into two groups empirical model calculations based on molecular force fields and quantum mechanical approximations. In the first class of methods experimental data are used to evaluate the parameters which appear in the model. The shape of the potential surfaces in turn is described by expressions which were found to be appropriate by semiclassicala> or quantum mechanical methods. Most calculations of this type are based upon the electrostatic model. Another more general approach, the "consistent force field method, was recently applied to the forces in hydrogen-bonded crystals 48> 49>. 

Fig. 4.17 Unit cells of PAFs, a PAF-301, b PAF-302, c PAF-303, and d PAF-304, derived from topology design and geometry optimization with the force field method. Here, gray and pink spheres represent carbon and hydrogen atoms, respectively, while the blue polyhedron represents the tetrahedrally bonded carbon atoms. In addition, the yellow sphere denotes the pores in 3D PAFs. Reproduced from Ref. [103] with permission from the American Chemical Society...

ACES II Anharmonic Molecular Force Fields Bench-mark Studies on Small Molecules Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Core-Valence Correlation Effects Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field G2 Theory Heats of Formation Hybrid Methods Hydrogen Bonding 1 M0ller-Plesset Perturbation Theory NMR Data Correlation with Chemical Structure Photochemistry Proton Affinities r 2 Dependent Wave-functions Rates of Chemical Reactions Reaction Path Following Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms Spectroscopy Computational... 

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