Density function theory time-dependent calculations

Stratmann, R. E., Scuseria, G. E., Frisch, M. J., 1998, An Efficient Implementation of Time-Dependent Density-Functional Theory for the Calculation of Excitation Energies of Large Molecules , J. Chem. Phys., 109, 8218. 

Phenylperoxy radical has similarly been a topic of experimental and theoretical interest. Tokmakov et al. " calculated a potential energy surface for phenyl radical and O2 using ab initio G2(MP2) calculations. Weisman and Head-Gordon used time-dependent density functional theory (TD-DFT) calculations to examine the effect of substituents on the phenylperoxy radical s UV-vis absorption spectrum. " Lin and Mebel used ab initio methods to study the phenoxy radical -f O-atom reaction. "... 

Very recently, time-dependent density functional theory (TD-DFT) calculations have been applied to bis-diamine as well as tris-diamine Co(III) or Rh(III) complexes spanning the entire experimental spectral region including the charge transfer... 

Bauernschmitt R, Ahlrichs R (1996) Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory. Chem Phys Lett 256 454 64 Stratmann RE, Scuseria GE (1998) An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules. J Chem Phys 109 8218-8224... 

It is worth noting that first-principles Time-Dependent Density-Functional Theory (TD-DFT) calculations on terthiophene-S,S-dioxide have also shown that another important result of the fxmctionalization of the thienyl ring with oxygen atoms is that the separation between the triplet state T2 and the singlet state SI is enhanced with respect to the parent unmodified terthiophene (Della Sala et 2003 Anni et al., 2005). In this way, the probability of intersystem crossing from singlet states to optically forbidden triplet states is reduced, advantaging further the PL efficiency. 

Completely new polymer architecture for 157 nm lithography has been proposed on the basis of quantum chemical calculation of VUV absorption of a number of model compounds [315]. Time-dependent density functional theory (TD-DFT) calculations suggested that sulfonic acid esters are transparent in the 157 nm region. In fact, poly(vinylsulfonyl fluoride) and poly(methyl vinyl-sulfonate) have been found to show low OD157 of 2.1 and 2.2/pm [316]. Various... 

The use of these cations have been extended in the two photon absorption field. A carbazole (3-diketone ligand (HL = 4,4,4-trifluoro-l-(9-butylcarbazole-3-yl)-l,3-butanedione) has been used to prepare two novel luminescent six-coordinated metal complexes of Cd(ii), Zn(ii). The experimental results, supported by time-dependent density functional theory (TD-DFT) calculations, indicate that the complexation of the ligands with metal ion extends the electronic delocalization in the coordination compounds, leading to enhanced two-photon absorption." ... 

Time-dependent density functional theory (TD-DFT) calculations, together with simulations of the electron energy distribution, allowed to estimate selective photoelectron energies of the So, Si, S2, and Do electronic states (Figure 3.3) [24],... 

Grimme, S., and Parac, M. [2003] Substantial errors from time-dependent density functional theory for the calculation of excited states of large jr-systems, Chem. Phys. Chem., 4, 292-295. 

To use direct dynamics for the study of non-adiabatic systems it is necessary to be able to efficiently and accurately calculate electronic wave functions for excited states. In recent years, density functional theory (DFT) has been gaining ground over traditional Hartree-Fock based SCF calculations for the treatment of the ground state of large molecules. Recent advances mean that so-called time-dependent DFT methods are now also being applied to excited states. Even so, at present, the best general methods for the treatment of the photochemistry of polyatomic organic molecules are MCSCF methods, of which the CASSCF method is particularly powerful. 

Static charge-density susceptibilities have been computed ab initio by Li et al (38). The frequency-dependent susceptibility x(r, r cd) can be calculated within density functional theory, using methods developed by Ando (39 Zang-will and Soven (40 Gross and Kohn (4I and van Gisbergen, Snijders, and Baerends (42). In ab initio work, x(r, r co) can be determined by use of time-dependent perturbation techniques, pseudo-state methods (43-49), quantum Monte Carlo calculations (50-52), or by explicit construction of the linear response function in coupled cluster theory (53). Then the imaginary-frequency susceptibility can be obtained by analytic continuation from the susceptibility at real frequencies, or by a direct replacement co ico, where possible (for example, in pseudo-state expressions). 

CALCULATION OF MAGNETIC CIRCULAR DICHROISM SPECTRA WITH TIME-DEPENDENT DENSITY FUNCTIONAL THEORY... 

The frequency dependence of SHG at simple metal surface has been the focus of a recent theoretical study of Liebsch [100]. Time-dependent density functional theory was used in these calculations. The results suggest that the perpendicular surface contribution to the second harmonic current is found to be significantly larger than had been assumed previously. He also concludes that for 2 a> close to the threshold for electron emission, the self-consistently screened nonlinear electronic response becomes resonantly enhanced, analogous to local field enhancement in the linear response near the bulk plasma frequency. 

---