Click here to sign in with

or

Forget Password?

Learn more

September 15, 2020

by Ksenia Akentieva, Tomsk State University

A group of physicists led by Rashid Valiev, associate professor at TSU’s Faculty of Physics, has created a model for calculating the photophysical characteristics of molecules—one that is applicable for molecules of any nature, including rare-earth lanthanides. Due to the introduction of the anharmonicity effect, the model can predict the properties of molecules even before their synthesis, without carrying out experiments. An article about the new model was published in the journal Physical Chemistry Chemical Physics.

googletag.cmd.push(function() { googletag.display(‘div-gpt-ad-1449240174198-2’); });

Knowledge of the photophysical and photochemical properties of molecules is necessary for many areas of physics, chemistry, and biology. In particular, it is used in developing OLED structures for stable and bright displays of gadgets and photosensitizers in the tasks of photodynamic therapy, where it is necessary to create a scheme for the efficient generation of oxidizing agents that kill cancer cells. The calculation of the lifetime of molecules in an excited electronic state is necessary for astrophysics and astrochemistry, when predicting the efficiency of dye lasers and the efficiency of charge transfer and charge separation to increase the efficiency of solar cells.

The physicists achieved the creation of a universal model applicable to molecules of any nature due to the introduction of the anharmonicity effect. This effect was introduced earlier in diatomic and triatomic molecules, but photophysicists and photochemistry consider large molecules with tens of atoms, and for this problem, there was no correct mathematical model.

“We can study molecules that emit in the infrared, visible, and even ultraviolet ranges, based only on theoretical calculations, without involving experimental fitting information. And this makes it possible to predict the properties of molecules even before their synthesis, which is much more economical than synthesizing blindly,” explains Rashid Valiev.

The effect of anharmonicity occurs when the vibrations of atoms in a molecule are strong, and the energies are large. In this case, the vibrations of atoms will no longer be correctly described in the harmonic approximation and it is necessary to introduce a deviation from it. The inclusion of the anharmonicity effect is especially required when calculating the characteristics of molecules that emit light in the blue and ultraviolet ranges, because their vibrations occur with high energy.

The team of scientists who created the algorithm also included Viktor Cherepanov (TSU), Gleb Baryshnikov (TSU and Royal Technological University, Sweden), and Dage Sundholm (University of Helsinki, Finland).

Thank you for taking your time to send in your valued opinion to Science X editors.

You can be assured our editors closely monitor every feedback sent and will take appropriate actions. Your opinions are important to us.

We do not guarantee individual replies due to extremely high volume of correspondence.

Your email address is used only to let the recipient know who sent the email. Neither your address nor the recipient’s address will be used for any other purpose.
The information you enter will appear in your e-mail message and is not retained by Phys.org in any form.

Get weekly and/or daily updates delivered to your inbox.
You can unsubscribe at any time and we’ll never share your details to third parties.

This site uses cookies to assist with navigation, analyse your use of our services, and provide content from third parties.
By using our site, you acknowledge that you have read and understand our Privacy Policy
and Terms of Use.

Source: https://phys.org/news/2020-09-physicists-properties-molecule.html

Molecule, Chemistry, Physics, Atom

World news – US – Physicists create a model to predict the properties of any molecule

En s’appuyant sur ses expertises dans les domaines du digital, des technologies et des process , CSS Engineering vous accompagne dans vos chantiers de transformation les plus ambitieux et vous aide à faire émerger de nouvelles idées, de nouvelles offres, de nouveaux modes de collaboration, de nouvelles manières de produire et de vendre.

CSS Engineering s’implique dans les projets de chaque client comme si c’était les siens. Nous croyons qu’une société de conseil devrait être plus que d’un conseiller. Nous nous mettons à la place de nos clients, pour aligner nos incitations à leurs objectifs, et collaborer pour débloquer le plein potentiel de leur entreprise. Cela établit des relations profondes et agréables.

Nos services:

  1. Création des sites web professionnels
  2. Hébergement web haute performance et illimité
  3. Vente et installation des caméras de vidéo surveillance
  4. Vente et installation des système de sécurité et d’alarme
  5. E-Marketing

Toutes nos réalisations ici https://www.css-engineering.com/en/works/

LEAVE A REPLY

Please enter your comment!
Please enter your name here