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Global and local approaches to population analysis : Bonding patterns in superheavy element compounds. / Oleynichenko, Alexander; Zaitsevskii, Andrei; Romanov, Stepan; Скрипников, Леонид Владимирович; Titov, Anatoly V.

In: Chemical Physics Letters, Vol. 695, 03.2018, p. 63-68.

Research output: Contribution to journal › Article › peer-review

Harvard

Oleynichenko, A, Zaitsevskii, A, Romanov, S, Скрипников, ЛВ & Titov, AV 2018, 'Global and local approaches to population analysis: Bonding patterns in superheavy element compounds', Chemical Physics Letters, vol. 695, pp. 63-68. https://doi.org/10.1016/j.cplett.2018.01.058

APA

Oleynichenko, A., Zaitsevskii, A., Romanov, S., Скрипников, Л. В., & Titov, A. V. (2018). Global and local approaches to population analysis: Bonding patterns in superheavy element compounds. Chemical Physics Letters, 695, 63-68. https://doi.org/10.1016/j.cplett.2018.01.058

Vancouver

Oleynichenko A, Zaitsevskii A, Romanov S, Скрипников ЛВ, Titov AV. Global and local approaches to population analysis: Bonding patterns in superheavy element compounds. Chemical Physics Letters. 2018 Mar;695:63-68. https://doi.org/10.1016/j.cplett.2018.01.058

Author

Oleynichenko, Alexander ; Zaitsevskii, Andrei ; Romanov, Stepan ; Скрипников, Леонид Владимирович ; Titov, Anatoly V. / Global and local approaches to population analysis : Bonding patterns in superheavy element compounds. In: Chemical Physics Letters. 2018 ; Vol. 695. pp. 63-68.

BibTeX

@article{4ae393366f8a4b7980cab74c395f5c17,
title = "Global and local approaches to population analysis: Bonding patterns in superheavy element compounds",
abstract = "Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of molecular Kohn- Sham density matrices in the vicinity of heavy nuclei. The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential for understanding the peculiarities of chemical bonding in superheavy element compounds. The results are fully compatible with those obtained by the relativistic iterative version of conventional projection analysis of global density matrices. (C) 2018 Elsevier B. V. All rights reserved.",
keywords = "Superheavy elements, Relativistic density functional theory, Relativistic effective atomic configurations, ELECTRONIC-STRUCTURE, AB-INITIO, MOLECULES, STATE",
author = "Alexander Oleynichenko and Andrei Zaitsevskii and Stepan Romanov and Скрипников, {Леонид Владимирович} and Titov, {Anatoly V.}",
year = "2018",
month = mar,
doi = "10.1016/j.cplett.2018.01.058",
language = "Английский",
volume = "695",
pages = "63--68",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Global and local approaches to population analysis

T2 - Bonding patterns in superheavy element compounds

AU - Oleynichenko, Alexander

AU - Zaitsevskii, Andrei

AU - Romanov, Stepan

AU - Скрипников, Леонид Владимирович

AU - Titov, Anatoly V.

PY - 2018/3

Y1 - 2018/3

N2 - Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of molecular Kohn- Sham density matrices in the vicinity of heavy nuclei. The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential for understanding the peculiarities of chemical bonding in superheavy element compounds. The results are fully compatible with those obtained by the relativistic iterative version of conventional projection analysis of global density matrices. (C) 2018 Elsevier B. V. All rights reserved.

AB - Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of molecular Kohn- Sham density matrices in the vicinity of heavy nuclei. The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential for understanding the peculiarities of chemical bonding in superheavy element compounds. The results are fully compatible with those obtained by the relativistic iterative version of conventional projection analysis of global density matrices. (C) 2018 Elsevier B. V. All rights reserved.

KW - Superheavy elements

KW - Relativistic density functional theory

KW - Relativistic effective atomic configurations

KW - ELECTRONIC-STRUCTURE

KW - AB-INITIO

KW - MOLECULES

KW - STATE

UR - http://www.scopus.com/inward/record.url?scp=85041396446&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/global-local-approaches-population-analysis-bonding-patterns-superheavy-element-compounds

U2 - 10.1016/j.cplett.2018.01.058

DO - 10.1016/j.cplett.2018.01.058

M3 - статья

VL - 695

SP - 63

EP - 68

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 18148440