Interactions by Perturbation Theory

B. Jeziorski, K. Szalewicz, Intermolecular Interactions by Perturbation Theory, in Encyclopedia of Computational Chemistry, ed. by P. von Rague Schleyer, N.L. Allinger (Wiley, Chichester, 1998)... 

Jeziorski B, Szalewicz K (1998) Intermolecular interactions by perturbation theory. In von Rague Schleyer P, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer III HF, Schreiner PR (eds) Encyclopedia of computational chemistry, vol 2. Wiley, New York, ppl376-1398... 

It was Fermi who realized that it was possible to invoke an equivalent potential, which can be used to calculate the changes in the wavefunction outside the interaction by perturbation theory [13]. The unknown form of the strong nuclear interaction can be replaced by a new potential, which gives the same scattered wavefunction as the square well potential. In the derivation of Fermi s equivalent or pseudo potential [14] it is seen that the magnitude of the scattering potential depends on the scattering length of the nucleus and the mass of the neutron, m ... 

Ed., Wiley, Chichester, UK, 1998, pp. 1376-1398. Intermolecular Interactions by Perturbation Theory. 

Cambridge Structural Database Crystal Structure Calculations 1 Intermolecular Interactions by Perturbation Theory X-Ray Crystallographic Analysis and Semiempirical Computations. 

Bam S Correlation Consistent Sets DNA Bases and Base Pairs Ab Initio Calculations Intermolecular Interactions by Perturbation Theory Proton Transfers Involving Anions and Dianions Solvation Modeling Water Clusters,... 

MP correlation corrections are particularly important when determining binding energies of van der Waals molecules (see Intermolecular Interactions by Perturbation Theory). These are held together by electrostatic, induced, dispersion... 

Basis Sets Correlation Consistent Sets Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field G2 Theory Geometry Optimization 1 Gradient Theory Inter-molecular Interactions by Perturbation Theory Molecular Magnetic Properties NMR Chemical Shift Computation Ab Initio NMR Chemical Shift Computation Structural Applications Self-consistent Reaction Field Methods Spin Contamination. 

Intermolecular Interactions by Perturbation Theory Molecular Dynamics and Hybrid Monte Carlo in Systems with Multiple Time Scales and Long-range Forces Reference System Propagator Algorithms Molecular Dynamics Simulations of Nucleic Acids Molecular Dynamics Studies of Lipid Bilayers Molecular Dynamics Techniques and Applications to Proteins Monte Carlo Simulations for Liquid Monte Carlo Simulations for Polymers. 

Aqueous Interfaces Force Fields A Brief Introduction Force Fields A General Discussion Free Energy Changes in Solution Free Energy Simulations Intermolecular Interactions by Perturbation Theory Monte Carlo Simulations for Complex Fluids Monte Carlo Simulations for Polymers OPLS Force Fields Supercritical Water and Aqueous Solutions Molecular Simulation. 

Atoms in Molecules Electron Transfer Calculations Electronic Wavefunctions Analysis Hyperconjugation Intermolecular Interactions by Perturbation Theory Localized MO SCF Methods Natural Orbitals NMR Chemical Shift Computation Ab Initio Rotational Barriers Barrier Origins Valence Bond Curve Crossing Models. 

Very recently, relativistic effects in weak intermolecular interactions (van der Waals interactions) (see Intermolecular Interactions by Perturbation Theory) have gained some interest, and in particular the mercury dimer Hg2 has been considered by several groups (see Ref. 20 and references therein). 

Intermolecular interactions by Perturbation Theory Lanthanides and Actinides Relativistic Effective Core Potential... 

Many of Coulson s qualitative ideas about the energy components of the binding energy had their theoretical footing in IMPT (see Intermolecular Interactions by Perturbation Theory). IMPT is almost as old as quantum mechanics itself, starting with the seminal work of Eisenschitz and London in 1930, and there are many variants. Here we present a very short... 

Interactions by Perturbation Theory Natural Bond Orbital Methods. 

Weakly bound systems from van der Waals to strong hydrogen bonds are treated theoretically in ECC in the article by Bogumil Jeziorski Intermolecular Interactions by Perturbation Theory). Related articles are those of Tucker Carrington Vibrational Energy Level Calculations), Wolfgang Domcke Vibronic Dynamics in Polyatomic Molecules), and of Martin Quack Multiphoton Excitation). 

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