Card of the project supported by the Yugra Scientific and Technological Development Fund

Creation of a biobank with biomaterial samples of patients with hereditary, multifactorial and infectious diseases

Kovalenko L. V., M.
Open public competition of scientific projects "New approaches to genetic diagnosis, treatment and prevention of frequent hereditary diseases in the Khanty-Mansi Autonomous Okrug – Yugra"
Organization of financing, region:

Surgut State University, Khanty-Mansi Autonomous Okrug – Yugra

Deadline with the support of the Yugra Research and Development Foundation:
Area of knowledge, main classifier code:
Basic Research for Medicine
GRNTI code:
Successfully completed
Information from the application

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.

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.

Reporting materials

An approach to visualization and analysis of approximate natural transition spinors (NTS) based on calculations of the electronic structure of molecules and molecular ions by the relativistic method of coupled clusters in the Fock space (FS RCC) is proposed. NTS are approximated by singular vectors of the “model" transition density matrix calculated by replacing the wave functions of the initial and final states with their projections onto the model space FS RCC.

By means of calculations within the framework of the relativistic density functional theory, the structure of molecular ions (RaX)^+, X = HF, NCCN, NCH, CNH, NH_3, NCCH_3, promising for laser cooling and the search for "new physics" in basic electronic states is determined. It is established that the dissociation energies of ions at Ra^+ and X increase in the row (RaFH)^+ - (RaNCCN)^ - (RaNCH)^+ - (RaNH_3)^+ - (RaNCCH_3)+ (5) from ~4200 to ~9500 cm-1; the equilibrium configurations of the complexes are highly symmetric, and the deformation of X with the addition of Ra+ is insignificant. In the case of (RaNCH)^+ the reliability of the results was confirmed by calculating the RCCSD(T) connected clusters by the relativistic method.

  1. Isaev T.A., Wilkins N., Atanasakis-Kaklamanakis M. On the possibility of rovibrational laser cooling of radioactive RaF+ and RaH+ cations Atoms, vol. 9(4), p. 101 (year of publication - 2021).
  2. Isaev T.A. On the High Sensitivity of the Population of Vibrational Levels in Laser-Cooled Molecules to the Photon Flux JETP Letters, Vol. 114, No. 7, pp. 429-432 (year of publication - 2021).
  3. Isaev T.A. Relatively high sensitivity of the population of vibrational levels in laser-cooled molecules to the intensity of radiation Letters in the JETF, volume 114, issue 7, pp. 493-497 (year of publication - 2021).