Spectroscopy computational methods

Mass spectrometry Vibrational spectroscopy Electronic spectroscopy NMR spectroscopy EPR spectroscopy Mossbauer spectroscopy Diffraction methods Photoelectron spectroscopy Computational methods... 

Peyerimhoff, S. D. (1998) Spectroscopy Computational methods, in Encyclopedia of Computational Chemistry, Wiley, New York, pp. 2646-2664. 

Field (CASSCF) Second-order Perturbation Theory (CAS-PT2) Configuration Interaction Core-Valence Correlation Effects Coupled-cluster Theory Experimental Data Evaluation and Quality Control G2 Theory Heats of Formation Isoelectronic Isogyric Reactions M0ller-Plesset Perturbation Theory Numerical Hartree-Fock Methods for Molecules r 12-Dependent Wavefunctions Relativistic Theory and Applications Spectroscopy Computational Methods Spin Contamination Transition Metals Applications,... 

Chemometrics Multivariate View on Chemical Problems Quality Control, Data Analysis Spectroscopy Computational Methods. 

Circular Dichroism Vibrational Configuration Interaction Configuration Interaction PCI-X and Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Magnetic Circular Dichroism of n Systems Molecular Magnetic Properties Nucleic Acid Conformation and Flexibility Modeling Using Molecular Mechanics Spectroscopy Computational Methods Stereochemistry Representation and Manipulation. 

Algorithms Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Machine Learning Techniques in Chemistry Molecular Models Visualization Neural Networks in Chemistry NMR Data Correlation with Chemical Structure Partial Least Squares Projections to Latent Structures (PLS) in Chemistry Shape Analysis Spectroscopic Databases Spectroscopy Computational Methods Structure Determination by Computer-based Spectrum Interpretation Zeolites Applications of Computational Methods. 

Integrals of Electron Repulsion Molecular Magnetic Properties Mpller-Plesset Perturbation Theory NMR Chemical Shift Computation Ab Initio Nonadiabatic Derivative Couplings Normal Modes Reaction Path Following Spectroscopy Computational Methods Time-dependent Multi-configurational Hartree Method Transition Structure Optimization Techniques. 

Configuration Interaction Core-Valence Correlation Effects Dynamic Properties Electron-Molecule Scattering Electronic Wavefunctions Analysis Green s Function Ionization Potentials in Semiempirical MO Theory M0l-ler-Plesset Perturbation Theory Pseudospectral Methods in Ab Initio Quantum Chemistry Spectroscopy Computational Methods Time Correlation Functions. 

The theory of characteristic frequencies of IR spectra considers vibrations of some atomic groups that can be selected in a molecule. Since each normal vibration is characterized by a frequency and form (see Force Fields A General Discussion and Spectroscopy Computational Methods), a vibration is naturally classified by its frequency and form attributes. The form of a vibration has a decisive influence on the intensity of its absorption band in the IR spectra of molecules that contain the given group. 

AMBER A Program for Simulation of Biological and Organic Molecules Anharmonic Molecular Force Fields Charge Distribution Calculations Alternative Approaches Force Fields A Brief Introduction Force Fields A General Discussion Force Fields CFF Force Fields MM3 Force Fields MMFF94 GROMOS Force Field Normal Modes Protein Force Fields Spectroscopy Computational Methods. 

Circular Dichroism Electronic Configuration Interaction Semiempirical Calculations Molecular Mechanics Conjugated Systems Spectroscopy Computational Methods Structure Determination by Computer-based Spectrum Interpretation Symmetry in Chemistry. 

Classical Dynamics of Nonequilibrium Processes in Fluids Integrating the Classical Equations of Motion Control of Microworld Chemical and Physical Processes Mixed Quantum-Classical Methods Multiphoton Excitation Non-adiabatic Derivative Couplings Photochemistry Rates of Chemical Reactions Reactive Scattering of Polyatomic Molecules Spectroscopy Computational Methods State to State Reactive Scattering Statistical Adiabatic Channel Models Time-dependent Multiconfigurational Hartree Method Trajectory Simulations of Molecular Collisions Classical Treatment Transition State Theory Unimolecular Reaction Dynamics Valence Bond Curve Crossing Models Vibrational Energy Level Calculations Vibronic Dynamics in Polyatomic Molecules Wave Packets. 

Combined Quantum Mechanical and Molecular Mechanical Potentials Hyperconjugation M0ller-Plesset Perturbation Theory Ifatural Bond Orbital Methods Rotational Barriers and Molecular Mechanics Corrections Rotational Barriers Ab Initio Computations Spectroscopy Computational Methods Structural Similarity Measures for Database Searching. 

Chemical Engineering Expert Systems Chemometrics Multivariate View on Chemical Problems Partial Least Squares Projections to Latent Structures (PLS) in Chemistry Quality Control, Data Analysis Spectroscopy Computational Methods Wave Packets. 

Sigrid D. Peyerimhoff University of Bonn, Germany Spectroscopy Computational Methods 4 2646... 

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