KVANTOVO-HIMIChESKOE MODELIROVANIE VOZBUZhDENNYH SOSTOYaNIY NEKOTORYH KOMPLEKSOV LANTANOIDOV (III)

Romanova K A; Freydzon A Ya; Bagatur'yanc A A; Strelkov M V; Galyametdinov Yu G

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Home / Journals / Herald of Technological University / Volume 15 Issue 18 / KVANTOVO-HIMIChESKOE MODELIROVANIE VOZBUZhDENNYH SOSTOYaNIY NEKOTORYH KOMPLEKSOV LANTANOIDOV (III)

KVANTOVO-HIMIChESKOE MODELIROVANIE VOZBUZhDENNYH SOSTOYaNIY NEKOTORYH KOMPLEKSOV LANTANOIDOV (III)

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KVANTOVO-HIMICHESKOE MODELIROVANIE VOZBUZHDENNYH SOSTOYANIY NEKOTORYH KOMPLEKSOV LANTANOIDOV (III)

Journal: HERALD OF TECHNOLOGICAL UNIVERSITY Volume 15 № 18 , 2025

Rubrics: STRUKTURA VESCHESTVA I TEORIYA HIMICHESKIH PROCESSOV

UDC 535.37:544.164

Romanova K A ¹

Freydzon A Ya ²

Bagatur'yanc A A ³

Strelkov M V ⁴

Galyametdinov Yu G ⁵

Author and publication information

Authors:

1. KNITU

2. Uchrezhdenie Rossiyskoy akademii nauk Centr fotohimii RAN

3. Uchrezhdenie Rossiyskoy akademii nauk Centr fotohimii RAN

4. KNITU

5. KNITU

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Article

eLocation:

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Published

Received:

19.04.2023

Accepted:

01.08.2025

Published:

01.08.2025

Subject area:

UDC 535.37:544.164

Language:

Russian

Keywords:

комплексы лантаноидов, европий, тербий, квантово-химическое моделирование, возбужденные состояния, lanthanide complexes, europium, terbium, quantum-chemical simulation, excited states

Abstract and keywords

Abstract (English):
The singlet and triplet levels of europium and terbium complexes with pentane-2,4-dione and 2,2 ′ -bipyrimidine are calculated using ab initio approach. The energy level diagrams are constructed and the main intramolecular energy transfer channels are determined. The theoretical results are in good agreement with experimental data.

Keywords:
комплексы лантаноидов, европий, тербий, квантово-химическое моделирование, возбужденные состояния, lanthanide complexes, europium, terbium, quantum-chemical simulation, excited states

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