The potential energy surface of the triplet ground state of a uranium trioxide molecule

  • Darya N. Meniailava Belarusian State University, Niezaliežnasci Avenue, 4, 220030, Minsk, Belarus
  • Maksim B. Shundalau Belarusian State University, Niezaliežnasci Avenue, 4, 220030, Minsk, Belarus; A. N. Sevchenko Institute of Applied Physical Problems, Belarusian State University, Kurčataǔ Street, 7, 220108, Minsk, Belarus

Abstract

The potential energy surfaces of the ground and first excited states of the uranium trioxide molecule UO3 were constructed on the basis of quantum-chemical ab initio calculations in the multi-configuration CASSCF(6,8) approximation. A planar equilibrium geometric configuration, which is intermediate between the T- and Y-form and having С2v symmetry, was established. The presence of three equivalent equilibrium configurations separated by low potential barriers (40 cm–1) was reported. It was shown that at the considered level of theory near the minimum of the potential energy surface, which has a nontrivial topology, the ground state of the UO3 molecule is a triplet. The triplet state indicates the transient cha racter of the molecule and predicts its possible paramagnetic properties, which offer the possibilities for studying of such molecules by magneto-optical traps as an alternative to low-temperature inert gas matrices interacting with molecules isolated in them. 

Author Biographies

Darya N. Meniailava, Belarusian State University, Niezaliežnasci Avenue, 4, 220030, Minsk, Belarus

postgraduate student at the department of physical optics, faculty of physics

Maksim B. Shundalau, Belarusian State University, Niezaliežnasci Avenue, 4, 220030, Minsk, Belarus; A. N. Sevchenko Institute of Applied Physical Problems, Belarusian State University, Kurčataǔ Street, 7, 220108, Minsk, Belarus

PhD (physics and mathematics), docent; associate professor at the department of physical optics, faculty of physics of the Belarusian State University; senior researcher at the laboratory of physical chemistry of polymer and natural organic compounds, A. N. Sevchenko Institute of Applied Physical Problems, Belarusian State University

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Published
2017-09-29
Keywords: UO3 (uranium trioxide), potential energy surface, CASSCF
How to Cite
Meniailava, D. N., & Shundalau, M. B. (2017). The potential energy surface of the triplet ground state of a uranium trioxide molecule. Journal of the Belarusian State University. Physics, 3, 20-25. Retrieved from https://journals.bsu.by/index.php/physics/article/view/452
Issue
No 3 (2017): Journal of the Belarusian State University. Physics
Section
Optics and Spectroscopy

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