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.
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页数:14
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