Alexander S. Sharipov - Influence of Internal Degrees of Freedom on Electric and Related Molecular Properties

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Electric properties of molecules that have been extensively studied in the past continue to attract the attention of researchers engaged in various fields of molecular and chemical physics. This is due to the fact that electric properties (mainly, dipole moment and dipole polarizability) determine the variety of optic and electric phenomena in molecular gases, and play a dominant role in intermolecular and electron-molecular interactions. In this regard, it is not surprising that thanks to numerous experimental studies and theoretical efforts, a huge body of knowledge on the electric properties of different molecules, molecular and atomic clusters has been accumulated to date. However, it should be stressed that most of these data relate to molecules in the lowest quantum (rotational, vibrational, and electronic) levels, predominantly populated at room temperature, whereas excitation of internal degrees of freedom of molecules can significantly affect their electric and optic properties.

In this book on the example of a set of about 100 different species, including diatomic, polyatomic molecules and atomic clusters, we discuss the effect of the excitation of rotational, vibrational, and electronic degrees of freedom on the basic electrical properties (dipole moment and static polarizability) and, as a consequence, on molecular optical and transport properties and reactivity. We hope that this brief survey will be a useful contribution to the theory and practice of calculating state-specific electric properties.

The present book mainly summarizes the research experience in the molecular electric response properties gained in recent years in Central Institute of Aviation Motors (Moscow, Russia), but the presentation is surely put in the context of previous studies on related problems. We would like to dedicate this contribution to the memory of Prof. Alexander M. Starik, brilliant scientist, effective group leader, and esteemed colleague, under whose guidance we were lucky to obtain the most of the described results.

Also, we thank our co-workers Alexey V. Pelevkin for numerous fruitful recommendations and assistance with multireference quantum chemistry machinery and Ilya V. Arsentiev for provided results of nonequilibrium oxygen plasma composition behind a shock wave front.

This work was funded by the Russian Foundation for Basic Research (project number 20-38-70014). Chapter was also prepared as part of the implementation of the Program for the creation and development of a world-class scientific center The Supersonic (Sverkhzvuk) for 20202025 with financial support from the Ministry of Education and Science of Russia (agreement No. 075-15-2021-605 dated June 24, 2021).