This book discusses the effect of the excitation of rotational, vibrational, and electronic degrees of freedom on the basic electrical properties of molecules and, as a consequence, on molecular optical and transport properties together with reactivity. It additionally summarizes the theory and practice of calculating state-specific electric and optical properties based on ab initio quantum chemical calculations. The book offers a clear, up-to-date review and is primarily intended for actively working researchers, graduate students, and advanced undergraduates who are interested in the electric and related properties of the electronically, rotationally, and vibrationally excited molecules.

Describes methods for determining electrical and related properties of excited molecules Presents an up-to-date review of quantum chemical approaches Written by experts in the field

Autorentext

Alexander S. Sharipov was born in 1986 in Izhevsk, Russia. He received his M.S. in Applied Physics and Mathematics from Moscow Institute of Physics and Technology (Department of Aeromechanics and Flight Engineering) in 2009 and a Ph.D. in fluid, gas, and plasma mechanics from Moscow State University (Department of Mechanics and Mathematics) in 2014. Currently, he is the head of sector at Central Institute of Aviation Motors in Moscow, Russia, and does a research of non-equilibrium physical and chemical processes in reacting gas flows. He has published about 50 papers in peer-reviewed international journals. His research interests are quantum chemical studies of the structure and properties of molecules and clusters, dynamics of elementary chemical reactions with particular emphasis on the modeling of reactions of importance in combustion chemistry, and cluster physics. Boris I. Loukhovitski was born in 1979 in Moscow, Russia. He studied physics at Moscow State University (Physics Department) and received his Ph.D in fluid, gas, and plasma mechanics working on ignition and combustion of gas mixtures upon excitation of molecules by resonant laser radiation. Currently, he is the head of sector at Central Institute of Aviation Motors in Moscow, Russia, and is working on the non-equilibrium physical-chemical processes in reacting gas flows. He has published more than 50 papers in peer-reviewed international journals. Today his primary fields of research are quantum chemical studies of the structure and properties of molecules and clusters as well as the kinetics of elementary chemical reactions. Ekaterina E. Loukhovitskaya was born in 1978 in Severodvinsk, Arkhangelskaya region, Russia. She graduated in Physics at Moscow State University (Physics Department) in 2002. She collaborated with scientific groups at Aeronomy Laboratory at NOAA, Boulder, Colorado (USA), in 2003-2005 and CNRS/ICARE Orleans, (France) in 2007-2009. She received her Ph.D in chemical physics working on a mass-spectrometric study of heterogeneous processes typical for the upper troposphere. Currently, she is a research engineer at N.N. Semenov Federal Research Center for Chemical Physics of Russian Academy of Science in Moscow, Russia. She has published 12 papers in peer-reviewed international journals.

Inhalt
Introduction.- Dependencies of Potential Energy and Electric Properties of Molecule on Nuclear Displacements.- Energy Levels and State-Specific Electric Properties.- Influence of Vibrational and Rotational Degrees of Freedom of Molecules on Their Optical Properties.- Polarizability of Electronically Excited States.- The Effect of Non-equilibrium in Internal Degrees of Freedom of Molecules on Their Physical Properties.- Conclusions and Future Prospects.