Quantum-Chemical Analysis of the CuCl2 Molecule Full article
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2006, Volume: 47, Number: 3, Pages: 404-412 Pages count : 9 DOI: 10.1007/s10947-006-0315-7 | ||
| Tags | Density functional theory, Electronic spectrum of the linear molecule, Hartree-Fock method, Linear CuCl2 molecule | ||
| Authors |
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| Affiliations |
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Funding (3)
| 1 | Netherlands Organisation for Scientific Research | 047.015.004 |
| 2 | Council for Grants of the President of the Russian Federation | НШ-1140.2003.3 |
| 3 | Президиум РАН | 7.23 |
Abstract:
This paper reports on quantum-chemical analysis of the linear structure of CuCl2 by Hartree-Fock (HF) and density functional theory (DFT) methods and also by time-dependent HF (TD HF) and DFT (TD DFT) techniques. Using pure DFT exchange correlation functional (B3LYP) yields the best agreement with the experimental electronic spectra of CuCl2. In this case, the odd electron is delocalized over the molecule, spin density on copper being 0.27. The ground state of the CuCl2 molecule is 2Πg with linear geometry.
Cite:
Ruzankin S.F.
, Anufrienko V.F.
, Yashnik S.A.
, Ismagilov Z.R.
Quantum-Chemical Analysis of the CuCl2 Molecule
Journal of Structural Chemistry. 2006. V.47. N3. P.404-412. DOI: 10.1007/s10947-006-0315-7 WOS Scopus РИНЦ ANCAN OpenAlex
Quantum-Chemical Analysis of the CuCl2 Molecule
Journal of Structural Chemistry. 2006. V.47. N3. P.404-412. DOI: 10.1007/s10947-006-0315-7 WOS Scopus РИНЦ ANCAN OpenAlex
Original:
Рузанкин С.Ф.
, Ануфриенко В.Ф.
, Яшник С.А.
, Исмагилов З.Р.
Квантовохимический анализ молекулы CuCl2
Журнал структурной химии. 2006. Т.47. №3. С.420-428. РИНЦ
Квантовохимический анализ молекулы CuCl2
Журнал структурной химии. 2006. Т.47. №3. С.420-428. РИНЦ
Dates:
| Submitted: | Jun 22, 2005 |
| Published print: | May 1, 2006 |
Identifiers:
| Web of science: | WOS:000242330700002 |
| Scopus: | 2-s2.0-33750692706 |
| Elibrary: | 13516007 |
| Chemical Abstracts: | 2006:1163992 |
| Chemical Abstracts (print): | 146:87922 |
| OpenAlex: | W2327444891 |