國立虎尾科技大學 |

Electronic Structure Tools for Transition Metal Complexes with Many Open Shells.

紀錄類型:	書目-語言資料,手稿 : Monograph/item
正題名/作者:	Electronic Structure Tools for Transition Metal Complexes with Many Open Shells./
作者:	Sayfutyarova, Elvira R.
面頁冊數:	1 online resource (158 pages)
附註:	Source: Dissertation Abstracts International, Volume: 79-07(E), Section: B.
Contained By:	Dissertation Abstracts International79-07B(E).
標題:	Chemistry. -
電子資源:	click for full text (PQDT)
ISBN:	9780355626490

Electronic Structure Tools for Transition Metal Complexes with Many Open Shells.
Sayfutyarova, Elvira R.

Electronic Structure Tools for Transition Metal Complexes with Many Open Shells. - 1 online resource (158 pages)

Source: Dissertation Abstracts International, Volume: 79-07(E), Section: B.

Thesis (Ph.D.)--Princeton University, 2018.

Includes bibliographical references

In this thesis we present three different tools to model open shell transition metal electronic structure, commonly referred to as multi-reference (MR) or multi-configurational electronic structure. The first tool allows us to incorporate spin-orbit coupling into a method that also rigorously treats the multiple configurations arising from electrons in open shells. We call this method the state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions. We implement the DMRG-SISO scheme using a spin-adapted DMRG algorithm that computes transition density matrices between arbitrary wavefunctions of the interacting electronic states. To demonstrate the potential of this method, we present accurate benchmark calculations for the zero-field splitting (ZFS) of the copper and gold atoms and also calculate, for the first time, the ZFS of a [2Fe-2S] complex.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2018

Mode of access: World Wide Web

ISBN: 9780355626490Subjects--Topical Terms:

593913
Chemistry.
Index Terms--Genre/Form:

554714
Electronic books.

Electronic Structure Tools for Transition Metal Complexes with Many Open Shells.
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500 $a Source: Dissertation Abstracts International, Volume: 79-07(E), Section: B.
500 $a Adviser: Garnet K.-L. Chan.
502 $a Thesis (Ph.D.)--Princeton University, 2018.
504 $a Includes bibliographical references
520 $a In this thesis we present three different tools to model open shell transition metal electronic structure, commonly referred to as multi-reference (MR) or multi-configurational electronic structure. The first tool allows us to incorporate spin-orbit coupling into a method that also rigorously treats the multiple configurations arising from electrons in open shells. We call this method the state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions. We implement the DMRG-SISO scheme using a spin-adapted DMRG algorithm that computes transition density matrices between arbitrary wavefunctions of the interacting electronic states. To demonstrate the potential of this method, we present accurate benchmark calculations for the zero-field splitting (ZFS) of the copper and gold atoms and also calculate, for the first time, the ZFS of a [2Fe-2S] complex.
520 $a The second tool builds on the first to allow the calculation of electron paramagnetic resonance (EPR) g-values, one of the main spectroscopic methods used to characterize paramagnetic metals in transition metal complexes. We apply this to several benchmark systems such as TiF3 and CuCl 42-, as well as to determine the g-tensor for a [2Fe-2S] complex. This work opens up the possibility to model the g-tensor of the active site metals in bioinorganic systems.
520 $a Finally, we introduce the atomic valence active space (AVAS), which is a simple automated technique to identify the important orbitals to treat in a multi-configurational electronic structure method. We discuss the background, theory, and implementation of the idea, and several of its variations are tested. To demonstrate the performance and accuracy, we calculate the excitation energies for various transition metal complexes in typical application scenarios. The described technique makes MR calculations easier to execute, easier to reproduce by any user, and simplifies the determination of the appropriate size of the active space required for accurate results.
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