Computational Spectroscopy: Methods, Experiments and ApplicationsJörg Grunenberg Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields. |
Contents
Computational NMR Spectroscopy | |
Calculation of Magnetic Tensors and EPR Spectra for Free Radicals | |
Generalization of the Badger Rule Based on the Use of Adiabatic | |
The Simulation of UVVis Spectroscopy with Computational Methods | |
Nonadiabatic Calculation of Dipole Moments | |
The Search for Parity Violation in Chiral Molecules | |
TimeDomain Approaches | |
Electronic Circular Dichroism | |
Computational Dielectric Spectroscopy of Charged Dipolar Systems | |
Computational Spectroscopy in Environmental Chemistry | |
Comparison of Calculated and Observed Vibrational Frequencies of | |
3 | |
Other editions - View all
Computational Spectroscopy: Methods, Experiments and Applications Jörg Grunenberg No preview available - 2010 |
Computational Spectroscopy: Methods, Experiments and Applications Jörg Grunenberg No preview available - 2010 |
Common terms and phrases
absorption adiabatic AICoM Alkorta amplitude application approach approximation aromatic Astrophys atoms B3LYP bands basis set bond length CH stretching charge Chem chemical shift chiral chiral molecules chromophores circular dichroism complex compounds Computational Chemistry configuration conformational contribution corresponding coupling constants density functional theory derived diatomic molecules dielectric constant dipolar dipole moments ECD spectra effects electronic Elguero Equation excited experimental Figure Gaussian geometry Hamiltonian harmonic oscillator hydrogen interaction internal coordinates ionic liquids isotopic Lett linear magnetic matrix measured methods molecular dynamics motion normal mode nuclear nuclei observed obtained ofthe operator optical orbitals parameters perturbation Phys polarization polyatomic molecules potential energy predict properties protein QM/MM quantum mechanics Reson rotational simulation solution solvation solvent species spectroscopy spectrum spin stretching frequencies stretching modes surface Swan bands symmetry TDDFT tensor theoretical transition values vibrational modes wavefunction