Dissociation of ZnO ring from Zn3O3 cluster by CASSCF

Nishant T. Tayade; Sagar M. Mane; Amardeep T. Shende; Manish P. Tirpude; Jae Cheol Shin

doi:10.1016/j.chemphys.2020.111077

Dissociation of ZnO ring from Zn₃O₃ cluster by CASSCF

Nishant T. Tayade, Sagar M. Mane, Amardeep T. Shende, Manish P. Tirpude, Jae Cheol Shin

Department of Electronics & Electrical Engineering

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

1 Scopus citations

Abstract

Dissociation of a Zn₃O₃ ring has been theoretically studied in the present work. For this, the complete active space self-consistent field (CASSCF) method with many-body perturbation simulation has been performed. Scan between two atoms from 1.4 Å to 2.5 Å was taken for analyzing active and CASSCF energies with total system energy. This work reveals the theoretical behavior in an absorption corresponding to the first excited singlet and triplet states concerning the dissociation of the ring. The excited states reporting the changes and the change in the gap between them as an effect of breaking the shield type ring.

Original language	English
Article number	111077
Journal	Chemical Physics
Volume	542
DOIs	https://doi.org/10.1016/j.chemphys.2020.111077
State	Published - 1 Feb 2021

Keywords

Absorption at dissociation
CASSCF
Dissociation of a ring
ZnO cluster
ZnO shield ring

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10.1016/j.chemphys.2020.111077

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title = "Dissociation of ZnO ring from Zn3O3 cluster by CASSCF",

abstract = "Dissociation of a Zn3O3 ring has been theoretically studied in the present work. For this, the complete active space self-consistent field (CASSCF) method with many-body perturbation simulation has been performed. Scan between two atoms from 1.4 {\AA} to 2.5 {\AA} was taken for analyzing active and CASSCF energies with total system energy. This work reveals the theoretical behavior in an absorption corresponding to the first excited singlet and triplet states concerning the dissociation of the ring. The excited states reporting the changes and the change in the gap between them as an effect of breaking the shield type ring.",

keywords = "Absorption at dissociation, CASSCF, Dissociation of a ring, ZnO cluster, ZnO shield ring",

author = "Tayade, {Nishant T.} and Mane, {Sagar M.} and Shende, {Amardeep T.} and Tirpude, {Manish P.} and {Cheol Shin}, Jae",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

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doi = "10.1016/j.chemphys.2020.111077",

language = "English",

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T1 - Dissociation of ZnO ring from Zn3O3 cluster by CASSCF

AU - Tayade, Nishant T.

AU - Mane, Sagar M.

AU - Shende, Amardeep T.

AU - Tirpude, Manish P.

AU - Cheol Shin, Jae

PY - 2021/2/1

Y1 - 2021/2/1

N2 - Dissociation of a Zn3O3 ring has been theoretically studied in the present work. For this, the complete active space self-consistent field (CASSCF) method with many-body perturbation simulation has been performed. Scan between two atoms from 1.4 Å to 2.5 Å was taken for analyzing active and CASSCF energies with total system energy. This work reveals the theoretical behavior in an absorption corresponding to the first excited singlet and triplet states concerning the dissociation of the ring. The excited states reporting the changes and the change in the gap between them as an effect of breaking the shield type ring.

AB - Dissociation of a Zn3O3 ring has been theoretically studied in the present work. For this, the complete active space self-consistent field (CASSCF) method with many-body perturbation simulation has been performed. Scan between two atoms from 1.4 Å to 2.5 Å was taken for analyzing active and CASSCF energies with total system energy. This work reveals the theoretical behavior in an absorption corresponding to the first excited singlet and triplet states concerning the dissociation of the ring. The excited states reporting the changes and the change in the gap between them as an effect of breaking the shield type ring.

KW - Absorption at dissociation

KW - CASSCF

KW - Dissociation of a ring

KW - ZnO cluster

KW - ZnO shield ring

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DO - 10.1016/j.chemphys.2020.111077

M3 - Article

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SN - 0301-0104

VL - 542

JO - Chemical Physics

JF - Chemical Physics

M1 - 111077

ER -

Dissociation of ZnO ring from Zn₃O₃ cluster by CASSCF

Abstract

Keywords

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