Electronically excited states and photodynamics: a continuing challenge

被引:76
|
作者
Plasser, Felix [1 ]
Barbatti, Mario [2 ]
Aquino, Adelia J. A. [1 ,3 ,4 ]
Lischka, Hans [1 ,3 ]
机构
[1] Univ Vienna, Inst Theoret Chem, A-1090 Vienna, Austria
[2] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
[3] Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA
[4] Univ Bodenkultur Wien, Inst Soil Res, A-1190 Vienna, Austria
基金
美国国家科学基金会; 奥地利科学基金会;
关键词
Electronic structure; Excited states; Photodynamics; Nonadiabatic phenomena; DENSITY-FUNCTIONAL THEORY; PHOTOINDUCED NONADIABATIC DYNAMICS; INTRAMOLECULAR PROTON-TRANSFER; CIS-TRANS PHOTOISOMERIZATION; CHARGE-TRANSFER STATES; AB-INITIO; MOLECULAR-DYNAMICS; CONICAL INTERSECTIONS; EXCITATION-ENERGY; NONRADIATIVE DECAY;
D O I
10.1007/s00214-011-1073-y
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The purpose of this contribution is the description of the progress in theoretical investigations on electronically excited states in connection with photodynamical simulations made within the last years and to provide an outlook on the scope of future applications and challenges. An overview over excited-state phenomenology is given and the applicability of different computational methods is discussed. Both electronic structure- and dynamics methods are considered. The examples presented comprise the explanation of the photostability of individual DNA nucleobases, the photodynamics of DNA including excitonic and charge-transfer processes, the primary processes of vision and the broad field of photovoltaics, photodevices, and molecular machines.
引用
收藏
页数:14
相关论文
共 50 条
  • [41] A Comparison of Partial Atomic Charges for Electronically Excited States
    MacDonell, Ryan J.
    Patchkovskii, Serguei
    Schuurman, Michael S.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (02) : 1061 - 1071
  • [42] RELAXATION BEHAVIOR OF ELECTRONICALLY EXCITED-STATES OF HEXAFLUOROBENZENE
    SUIJKER, JLG
    VARMA, CAGO
    HUIZER, AH
    JOURNAL OF MOLECULAR STRUCTURE, 1984, 114 (MAR) : 269 - 274
  • [43] Electrophilic Aromatic Substitution: The Role of Electronically Excited States
    Xu, X. F.
    Zilberg, S.
    Haas, Y.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (14): : 4924 - 4933
  • [45] Symmetry properties of electronically excited states of nitroaromatic compounds
    Abbott, JE
    Peng, XZ
    Kong, W
    JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (19): : 8670 - 8675
  • [46] Collective electronically excited states of a uniform chain of atoms
    G. V. Golubkov
    G. K. Ivanov
    Russian Journal of Physical Chemistry B, 2009, 3 : 713 - 726
  • [47] Collective electronically excited states of a uniform chain of atoms
    Golubkov, G. V.
    Ivanov, G. K.
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 3 (05) : 713 - 726
  • [48] CREATION OF ELECTRONICALLY EXCITED-STATES BY HETEROGENEOUS CATALYSIS
    HALSTEAD, JA
    TRIGGS, N
    CHU, L
    REEVES, RR
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1984, 188 (AUG): : 166 - PHYS
  • [50] Valence shell electronically excited states of norbornadiene and quadricyclane
    Cooper, Joseph C.
    Holland, David M. P.
    Ingle, Rebecca A.
    Bonanomi, Matteo
    Facciala, Davide
    De Oliveira, Nelson
    Abid, Abdul R.
    Bachmann, Julien
    Bhattacharyya, Surjendu
    Borne, Kurtis
    Bosch, Michael
    Centurion, Martin
    Chen, Keyu
    Forbes, Ruaridh J. G.
    Lam, Huynh V. S.
    Odate, Asami
    Rudenko, Artem
    Venkatachalam, Anbu S.
    Vozzi, Caterina
    Wang, Enliang
    Weber, Peter M.
    Ashfold, Michael N. R.
    Kirrander, Adam
    Rolles, Daniel
    JOURNAL OF CHEMICAL PHYSICS, 2024, 160 (06):