Application of transition density matrix for analysis of excited states

A. V. Luzanov; A. A. Sukhorukov; V. �. Umanskii

doi:10.1007/bf00526670

Transition density matrix analysis of the excited states of 1,3-dithiole-2-thione, its selenium analogs, and their derivatives

Theoretical and Experimental Chemistry ◽

10.1007/bf00520695 ◽

1980 ◽

Vol 15 (4) ◽

pp. 342-346

Author(s):

O. M. Tsygleva ◽

I. M. Gella ◽

I. V. Krivoshei

Keyword(s):

Density Matrix ◽

Excited States ◽

Transition Density ◽

Matrix Analysis ◽

Transition Density Matrix

On the Low-Lying Electronically Excited States of Azobenzene Dimers: Transition Density Matrix Analysis

Molecules ◽

10.3390/molecules26144245 ◽

2021 ◽

Vol 26 (14) ◽

pp. 4245

Author(s):

Evgenii Titov

Keyword(s):

Charge Transfer ◽

Density Matrix ◽

Atomic Orbital ◽

Transition Density ◽

Basis Set ◽

Matrix Analysis ◽

Electronic Transitions ◽

Electronically Excited ◽

Intermolecular Distances ◽

Transition Density Matrix

Azobenzene-containing molecules may associate with each other in systems such as self-assembled monolayers or micelles. The interaction between azobenzene units leads to a formation of exciton states in these molecular assemblies. Apart from local excitations of monomers, the electronic transitions to the exciton states may involve charge transfer excitations. Here, we perform quantum chemical calculations and apply transition density matrix analysis to quantify local and charge transfer contributions to the lowest electronic transitions in azobenzene dimers of various arrangements. We find that the transitions to the lowest exciton states of the considered dimers are dominated by local excitations, but charge transfer contributions become sizable for some of the lowest ππ* electronic transitions in stacked and slip-stacked dimers at short intermolecular distances. In addition, we assess different ways to partition the transition density matrix between fragments. In particular, we find that the inclusion of the atomic orbital overlap has a pronounced effect on quantifying charge transfer contributions if a large basis set is used.

Spin Dependence of the First‐Order Transition Density Matrix

The Journal of Chemical Physics ◽

10.1063/1.1731641 ◽

1961 ◽

Vol 34 (3) ◽

pp. 1066-1066 ◽

Cited By ~ 14

Author(s):

Werner A. Bingel

Keyword(s):

Density Matrix ◽

Transition Density ◽

Order Transition ◽

Spin Dependence ◽

First Order ◽

First Order Transition ◽

Transition Density Matrix

Excited state analysis of absorption processes in metal decorated graphene nanoribbons

RSC Advances ◽

10.1039/c6ra01513a ◽

2016 ◽

Vol 6 (25) ◽

pp. 20565-20570 ◽

Cited By ~ 7

Author(s):

Siddheshwar Chopra

Keyword(s):

Excited State ◽

Density Matrix ◽

Metal Atom ◽

Graphene Nanoribbons ◽

Transition Density ◽

Doped Graphene ◽

Transition Density Matrix ◽

State Analysis

Transition density matrix (TDM) based excited state analysis presented for single metal atom doped graphene C29H14-X. Natural transition orbitals (NTOs) and e–h correlation plots of Ti-doped graphene are shown below.

On the Low-Lying Electronically Excited States of Azobenzene Dimers: Transition Density Matrix Analysis

10.20944/preprints202106.0498.v1 ◽

2021 ◽

Author(s):

Evgenii Titov

Keyword(s):

Charge Transfer ◽

Density Matrix ◽

Atomic Orbital ◽

Transition Density ◽

Basis Set ◽

Matrix Analysis ◽

Electronic Transitions ◽

Electronically Excited ◽

Intermolecular Distances ◽

Transition Density Matrix

Azobenzene-containing molecules may associate with each other in systems such as self-assembled monolayers or micelles. The interaction between azobenzene units leads to a formation of exciton states in these molecular assemblies. Apart from local excitations of monomers, the electronic transitions to the exciton states may involve charge transfer excitations. Here, we perform quantum chemical calculations and apply transition density matrix analysis to quantify local and charge transfer contributions to the lowest electronic transitions in azobenzene dimers of various arrangements. We find that the transitions to the lowest exciton states of the considered dimers are dominated by local excitations, but charge transfer contributions become sizable for some of the lowest ππ* electronic transitions in stacked and slip-stacked dimers at short intermolecular distances. In addition, we assess different ways to partition the transition density matrix between fragments. In particular, we find that the inclusion of the atomic orbital overlap has a pronounced effect on quantifying charge transfer contributions if a large basis set is used.

All-valence-electron and transition density matrix calculations of the electronic spectra of [2.2]paracyclophanequinones

Theoretica Chimica Acta ◽

10.1007/bf00528016 ◽

1988 ◽

Vol 74 (6) ◽

pp. 445-461 ◽

Cited By ~ 2

Author(s):

Antoni K. Wisor ◽

Leszek Czuchajowski

Keyword(s):

Density Matrix ◽

Electronic Spectra ◽

Valence Electron ◽

Transition Density ◽

Transition Density Matrix

Time-dependent transition density matrix

Chemical Physics ◽

10.1016/j.chemphys.2011.02.001 ◽

2011 ◽

Vol 391 (1) ◽

pp. 157-163 ◽

Cited By ~ 38

Author(s):

Yonghui Li ◽

C.A. Ullrich

Keyword(s):

Density Matrix ◽

Transition Density ◽

Time Dependent ◽

Transition Density Matrix

Density-matrix renormalization-group method for excited states

Physical Review B ◽

10.1103/physrevb.59.9699 ◽

1999 ◽

Vol 59 (15) ◽

pp. 9699-9702 ◽

Cited By ~ 6

Author(s):

M. Chandross ◽

J. C. Hicks

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Excited States ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Renormalization Group Method ◽

Density Matrix Renormalization

Calculation of the Proton Transfer Rate Using Density Matrix Evolution and Molecular Dynamics Simulations: Inclusion of the Proton Excited States

The Journal of Physical Chemistry ◽

10.1021/j100034a005 ◽

1995 ◽

Vol 99 (34) ◽

pp. 12711-12717 ◽

Cited By ~ 33

Author(s):

Janez Mavri ◽

Herman J. C. Berendsen

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Density Matrix ◽

Molecular Dynamics Simulations ◽

Excited States ◽

Transfer Rate ◽

Dynamics Simulations ◽

Matrix Evolution

Some Features of Excited States Density Matrix Calculation and Their Pairing Relations in Conjugated Systems

Zeitschrift für Naturforschung A ◽

10.1515/zna-1983-0523 ◽

1983 ◽

Vol 38 (5) ◽

pp. 595-600

Author(s):

Myriam Segre de Giambiagi ◽

Mario Giambiagi

Keyword(s):

Density Matrix ◽

Excited States ◽

Simple Approach ◽

Alternative Formulation ◽

Density Matrices ◽

Convergence Problem ◽

Conjugated Systems ◽

Self Consistent ◽

Natural Separation ◽

Matrix Calculation

Direct PPP-type calculations of self-consistent (SC) density matrices for excited states are described and the corresponding “thawn” molecular orbitals (MO) are discussed. Special attention is addressed to particular solutions arising in conjugated systems of a certain symmetry, and to their chemical implications. The U(2) and U(3) algebras are applied, respectively, to the 4- electron and 6-electron cases; a natural separation of excited states in different cases follows. A simple approach to the convergence problem for excited states is given. The complementarity relations, an alternative formulation of the pairing theorem valid for heteromolecules and non-alternant systems, allow some fruitful experimental applications. Together with the extended pairing relations shown here, they may help to rationalize general trends.