Special Issue "Molecular Structure, Electronic and Vibrational Spectra Theoretical Calculations in Materials Sciences 2.0"
Deadline for manuscript submissions: 15 February 2024 | Viewed by 1218
Interests: molecular structure; intramolecular dynamics; thermodynamics, IR spectra; gas-phase electron diffraction; mass spectrometry; DFT and ab initio calculations
Special Issues, Collections and Topics in MDPI journals
Special Issue in International Journal of Molecular Sciences: Coordination Compounds of Metals with Organic Ligands: Synthesis, Geometric and Electronic Structure, Spectra, Reactivity, Applications
Special Issue in International Journal of Molecular Sciences: Molecular Structure of Macroheterocyclic Compounds
The dialectic of the development of science is expressed in the fact that today's experiment must give way to tomorrow's theory, which makes this experiment unnecessary, but which, in turn, must give way to a new, more accurate experiment the day after tomorrow, and so on.
The problem along this path is the different physical meaning of the molecular parameters obtained in experiment and in quantum chemical calculations.
The experimental data refer to a real object. The structural parameters, obtained by diffraction methods, are averaged over electronic, vibrational, and rotational levels populated under the experimental conditions, or bear the imprint of collective interaction. The latter often manifests itself in the results of many spectroscopic studies.
At the same time, the structural and spectroscopic parameters obtained in routine quantum chemical calculations refer to the unobservable hypothetical equilibrium structure of the molecule.
In this regard, the problem of comparing and mutually complementing the experimental and calculated data arises, and the solution of this problem requires further development.
We are pleased to invite you to present your works in this Special Issue, which considers examples of the joint use of experimental and calculated data and the problems that arise in this connection.
Prof. Dr. Georgiy V. Girichev
Manuscript Submission Information
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- molecular structure
- nature of chemical bonding
- IR spectra
- EA spectra
- ab initio