Research of immunological and genetic aspects of various endocrine pathologies and development of effective methods of their diagnosis

By definition, a non-binding molecular orbital is an orbital, the addition/removal of an electron from which does not change the strength of chemical bonds in the molecule. At the same time, electrons occupying non-binding orbitals/spinors (NMS) are critically important for a number of physical studies, for example, the recent rapid progress in direct laser cooling of molecules (including polyatomic ones) is directly related to understanding the role of NMS for the existence of closed optical cooling cycles required for the scattering of several thousand photons.

Despite the important role of NMS for physical applications, there are practically no modern systematic experimental and theoretical studies of NMS. Earlier, we pointed out certain types of NMS and identified classes of laser-cooled molecules having one or another type of NMS. In addition to laser cooling of molecules, NMR is important for a number of other fields, such as the search for a constant electric dipole moment of an electron [3], measurements of the Schiff moment of nuclei [6] and many others.

In our project, we plan to undertake systematic studies of the electronic structure of molecular cations, whose properties are largely determined by non-binding molecular spinors. Special attention will be paid, on the one hand, to the fundamental foundations of the theory of NMR, and on the other hand, to the study of the features of the electronic structure of laser-cooled molecules (note that in molecular ions laser cooling is also effectively used to cool vibrational-rotational degrees of freedom), the search for exotic interactions (including interactions with axion-like dark matter) and QED testing for molecular cations. Laser-cooled ions can also be used for sympathetic cooling of other ions and this issue will also be given attention.

The aim of the project is a systematic study of the electronic structure of molecular cations having non-binding molecular spinors (NMS) of a certain class, namely NMS "non-binding-by-symmetry" (or Class II). In this type of ions, pairs of electronic states can exist that provide a sufficiently closed cycle of re-emission of thousands of photons, which makes direct laser cooling possible both in external and internal degrees of freedom, and, as a result, achieving complete quantum control for an ensemble of molecular cations.

Fully quantum-controlled molecular cations can be used both in fundamental applications, such as the search for P, T - odd moments of elementary particles and nuclei (for example, a constant electric dipole moment) and interaction with dark matter, and for applications in the field of quantum information processing, the creation of quantum simulators, ultra-precise clocks, the study of chemical reactions under full quantum control, etc.

Although our research plan mainly involves considering the prospects of using laser-cooled molecular cations for ultra-precision measurements aimed primarily at verifying fundamental physical laws, a number of other applications, such as quantum-controlled chemical reactions and the prospects for sympathetic cooling of other ions, will also be considered by us. In the course of the work, the Russian and German participants intend to use the most advanced methods and tools for the study of molecular electronic structure, developed by the project participants, among others.

These include the EXP-T software package developed by the Russian group (and the corresponding theory) for the efficient calculation of linked clusters in the Fock space with one- and two-fold (and limited to three-fold) cluster amplitudes of energies and properties of electronic states of molecules by the multi-link method; the hot FCHT package developed by the German group for calculating the oscillation energies and Frank-Condon factors of polyatomic molecules; jointly developed theory and the tm2c software package for calculating the P- and T-odd properties of polyatomic molecules and other tools.