Time dependent density functional theory properties

Roewer G, Herzog U, Trommer K, Muller E, Friihauf S (2002) Silicon Carbide - A Survey of Synthetic Approaches, Properties and Applications 101 59-136 Rosa A, Ricciardi G, Gritsenko O, Baerends EJ (2004) Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory 112 49-116 Rosokha SV, Kochi JK (2007) X-ray Structures and Electronic Spectra of the n-Halogen Complexes between Halogen Donors and Acceptors with jc-Receptors. 126 137-160 Rudolf P, see Golden MS (2004) 109 201-229... 

The study of behavior of many-electron systems such as atoms, molecules, and solids under the action of time-dependent (TD) external fields, which includes interaction with radiation, has been an important area of research. In the linear response regime, where one considers the external held to cause a small perturbation to the initial ground state of the system, one can obtain many important physical quantities such as polarizabilities, dielectric functions, excitation energies, photoabsorption spectra, van der Waals coefficients, etc. In many situations, for example, in the case of interaction of many-electron systems with strong laser held, however, it is necessary to go beyond linear response for investigation of the properties. Since a full theoretical description based on accurate solution of TD Schrodinger equation is not yet within the reach of computational capabilities, new methods which can efficiently handle the TD many-electron correlations need to be explored, and time-dependent density functional theory (TDDFT) is one such valuable approach. 

An alternative theory is the popular time-dependent density functional theory [44], in which transition energies are obtained from the poles of dynamic linear response properties. There are several excellent reviews on time-dependent density functional theory. See, for instance, Ref. [45]. 

Huang, Y., Zhong, A., Rong, C., Xiao, X., and Liu, S. 2008. Structure, spectroscopy, and reactivity properties of porphyrin pincers A conceptual density functional theory and time-dependent density functional theory study. J. Phys. Chem. A 112 305-311. 

The fluorescence properties of free 2AP are simple. AJablonski diagram of 2AP (Fig. 13.IB) computed with time-dependent density functional theory (TDDFT) finds a dominant singlet excited state transition from S() to at 292 nm (Jean and Hall, 2001). In solution, the free nucleobase has a fluorescence excitation maximum of 305 nm and an emission maximum of 360 nm at pH 7. Its quantum yield is not high 0.68 at pH 7.0 in 100 mM NaCl, 25 °C. Its fluorescence lifetime in aqueous solution is 10 ns at 22 °C and is described by a single exponential decay. 

R. Cammi, B. Mennucci, Structure and properties of molecular solutes in electronic excited states A polarizable continuum model approach based on the time-dependent density functional theory, in Radiation Induced Molecular Phenomena in Nucleic Acids A Comprehensive Theoretical and Experimental Analysis, ed. by M.K. Shukla, J. Leszczynski. Series Challenges and Advances in Computational Chemistry and Physics, vol 5 (Springer, Netherlands 2008)... 

G. Scalmani, M.J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, V. Barone, Geometries and properties of excited states in the gas phase and in solution Theory and application of a time-dependent density functional theory polarizable continuum model. J. Chem. Phys. 124,... 

S. Yoo, F. Zahariev, S. Sok, M.S. Gordon, Solvent effects on optical properties of molecules A combined time-dependent density functional theory/effective fragment potential approach, J. Chem. Phys. 129 (2008) 144112. 

Time-Dependent Density Functional Theory and Chiroptical Properties... 

Autschbach J (2009) Spectroscopic properties obtained from time-dependent density functional theory (TD-DFT). In Wiley VCH (ed). Encyclopedia of inorganic chemistry, New York... 

In a work towards the understanding of the optical properties of peptides, Sebek et studied those of an amide-group containing molecule (NMA), A-methyl-acetamide, CH3-NH-CO-CH3. Using time-dependent density-functional theory... 

Masunov, A., Tretiak, S. Prediction of two-photon absorption properties for organic chromophores using time-dependent density-functional theory. J. Phys. Chem. B 108, 899-907 (2004)... 

KOHN-SHAM TIME-DEPENDENT DENSITY FUNCTIONAL THEORY WITH APPLICATIONS TO LINEAR AND NONLINEAR PROPERTIES... 

In this chapter we reviewed modern Kohn-Sham time-dependent density functional theory and its applications to linear and non-linear properties. As evident from a variety of application examples, DFT methods undoubtedly hold a prominent... 

Rohrdanz MA, Martins KM, Herbert JM (2009) A long-range-corrected density functional that performs weU for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states. J Chem Phys 130 054112... 

In this review we focus on applications of the LFDFT method to complexes of 3d metals and compare these with both spectral data from well documented sources [1, 2] and other theoretical methods, such as the spectroscopically oriented Cl (SORCI) method [7] and time-dependent density-functional theory (TDDFT) [8-17]. In particular we intend to emphasize applications to systems with atypical electronic properties of interest for bio-inorganic chemistry and homogeneous catalysis. These systems include macrocyclic amines of Fe in various oxidation states, which are of interest for enzymatic and catalytic reactivity both for redox and bond-breaking reactions. 

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