Excited state properties of acceptor-substitute carotenoids: 2D and 3D real-space analysis

Mengtao Sun; Pär Kjellberg; Fengcai Ma; Tönu Pullerits

doi:10.1016/j.cplett.2004.11.074

Excited state properties of acceptor-substitute carotenoids: 2D and 3D real-space analysis

Mengtao Sun, Pär Kjellberg, Fengcai Ma, Tönu Pullerits

Chemical Physics

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

Abstract

Excited state properties of three (neutral, weak and strong) acceptor-substitute carotenoids (beta-carotene) are studied theoretically with the methods of two-dimensional (2D) and three-dimensional (3D) real-space analysis. The influences of different (neutral, weak and strong) function groups attached to the polyene chain to the excited state property of the carotenoids are discussed. By the 3D real-space analysis, the charge and energy transfer of the three acceptor-substitute carotenoids after vertical absorption are studied with the transition density and charge difference density. By the 2D real-space analysis, the electron-hole coherences and excitation delocalization of the three acceptor-substitute carotenoids are studied with the transition density matrix. (C) 2004 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	558-564
Journal	Chemical Physics Letters
Volume	401
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2004.11.074
Publication status	Published - 2005

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Chemical Physics (S) (011001060)

Subject classification (UKÄ)

Atom and Molecular Physics and Optics

Access to Document

10.1016/j.cplett.2004.11.074

Cite this

@article{905163850ac0493f80d26ca1be52f7d0,

title = "Excited state properties of acceptor-substitute carotenoids: 2D and 3D real-space analysis",

abstract = "Excited state properties of three (neutral, weak and strong) acceptor-substitute carotenoids (beta-carotene) are studied theoretically with the methods of two-dimensional (2D) and three-dimensional (3D) real-space analysis. The influences of different (neutral, weak and strong) function groups attached to the polyene chain to the excited state property of the carotenoids are discussed. By the 3D real-space analysis, the charge and energy transfer of the three acceptor-substitute carotenoids after vertical absorption are studied with the transition density and charge difference density. By the 2D real-space analysis, the electron-hole coherences and excitation delocalization of the three acceptor-substitute carotenoids are studied with the transition density matrix. (C) 2004 Elsevier B.V. All rights reserved.",

author = "Mengtao Sun and P{\"a}r Kjellberg and Fengcai Ma and T{\"o}nu Pullerits",

note = "The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)",

year = "2005",

doi = "10.1016/j.cplett.2004.11.074",

language = "English",

volume = "401",

pages = "558--564",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "4-6",

}

TY - JOUR

T1 - Excited state properties of acceptor-substitute carotenoids: 2D and 3D real-space analysis

AU - Sun, Mengtao

AU - Kjellberg, Pär

AU - Ma, Fengcai

AU - Pullerits, Tönu

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)

PY - 2005

Y1 - 2005

N2 - Excited state properties of three (neutral, weak and strong) acceptor-substitute carotenoids (beta-carotene) are studied theoretically with the methods of two-dimensional (2D) and three-dimensional (3D) real-space analysis. The influences of different (neutral, weak and strong) function groups attached to the polyene chain to the excited state property of the carotenoids are discussed. By the 3D real-space analysis, the charge and energy transfer of the three acceptor-substitute carotenoids after vertical absorption are studied with the transition density and charge difference density. By the 2D real-space analysis, the electron-hole coherences and excitation delocalization of the three acceptor-substitute carotenoids are studied with the transition density matrix. (C) 2004 Elsevier B.V. All rights reserved.

AB - Excited state properties of three (neutral, weak and strong) acceptor-substitute carotenoids (beta-carotene) are studied theoretically with the methods of two-dimensional (2D) and three-dimensional (3D) real-space analysis. The influences of different (neutral, weak and strong) function groups attached to the polyene chain to the excited state property of the carotenoids are discussed. By the 3D real-space analysis, the charge and energy transfer of the three acceptor-substitute carotenoids after vertical absorption are studied with the transition density and charge difference density. By the 2D real-space analysis, the electron-hole coherences and excitation delocalization of the three acceptor-substitute carotenoids are studied with the transition density matrix. (C) 2004 Elsevier B.V. All rights reserved.

UR - https://www.scopus.com/pages/publications/11144349735

U2 - 10.1016/j.cplett.2004.11.074

DO - 10.1016/j.cplett.2004.11.074

M3 - Article

SN - 0009-2614

VL - 401

SP - 558

EP - 564

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Excited state properties of acceptor-substitute carotenoids: 2D and 3D real-space analysis

Abstract

Bibliographical note

Subject classification (UKÄ)

Access to Document

Other files and links

Fingerprint

Cite this