O1s photoionization dynamics in oriented NO2.

We have performed extensive density functional theory (DFT) calculations, partial cross sections, dipole prepared continuum orbitals, dipole amplitudes and phase shifts, asymmetry parameters β, and molecular frame photoelectron angular distributions, to elucidate the O1s photoionization dynamics of NO(2) molecule with emphasis on the shape resonances in the O1s ionization continuum. In the shape resonance region, the β parameters and photoelectron angular distributions have been compared with our experimental results. Fairly good agreement between the theory and experiment has confirmed that the DFT level calculations can well describe the photoionization dynamics of the simple molecule such as NO(2).

Photoabsorption and S 2p photoionization of the SF6 molecule: resonances in the excitation energy range of 200-280 eV.

Photoabsorption and S 2p photoionization of the SF(6) molecule have been studied experimentally and theoretically in the excitation energy range up to 100 eV above the S 2p ionization potentials. In addition to the well-known 2t(2g) and 4e(g) shape resonances, the spin-orbit-resolved S 2p photoionization cross sections display two weak resonances between 200 and 210 eV, a wide resonance around 217 eV, a Fano-type resonance around 240 eV, and a second wide resonance around 260 eV. Calculations based on time-dependent density functional theory allow us to assign the 217-eV and 260-eV features to the shape resonances in S 2p photoionization.

Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: a relativistic time dependent density functional study.

The electronic structure of both WAu12 and MoAu12 has been calculated at the density functional theory (DFT) level, employing the zero order regular approximation at the scalar relativistic level and including a spin-orbit coupling. The effect of the inclusion of the spin-orbit coupling is discussed, and the differences assigned to the nature of the encaged atom (W or Mo) are identified. Then, the excitation spectra of both clusters are calculated at the time-dependent DFT level, also in this case at both scalar relativistic and spin-orbit levels.

Time dependent density functional study of the photoionization dynamics of SF6.

The B-spline linear combination of atomic orbitals method has been employed to study the valence and core photoionization dynamics of SF6. The cross section and asymmetry parameter profiles calculated at the time dependent density functional theory level have been found to be in fairly nice agreement with the experimental data, with the quality of the exchange-correlation statistical average of orbital potential results superior to the Van Leeuwen-Baerends 94 (LB94) ones [Phys. Rev.

Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers.

In the present work the photoelectron circular dichroism of camphor has been theoretically studied using B-spline and continuum multiple scattering-Xalpha methods, and comparisons are made with available experimental data. In general, rather large dichroism effects have been found for both valence and core (O 1s, C 1s) photoionizations. The agreement between the two calculations reported here and previous experimental measurements for core C 1s data is essentially quantitative.

Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies.

In this work a new direct (noniterative) algorithm to solve the time-dependent density-functional theory equations for molecular photoionization has been proposed and implemented, using a multicentric basis set expansion of B-spline functions and complete exploiting of the molecular point-group symmetry. The method has been applied to study the photoionization dynamics of CS2 and C6H6: the results confirmed the expectation of large screening effects in CS2. For C6H6 the screening effects have been found to play a minor role than in CS2, however, also in this case the quality of the final results is definitely improved.

Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane.

The linear combination of atomic orbitals B-spline density functional method has been successfully applied to a series of four chiral derivatives of oxirane, to calculate the photoionization dynamical parameters, the circular dichroism in the angular distribution effect, and to identify trends along the series. The computational algorithm has proven numerically stable and computationally competitive. The photoionization cross section, asymmetry, and dichroic parameter profiles relative to valence orbitals have been systematically studied for the states which retain their nature along the series: the identified trends have been ascribed to the different electronic properties of the substituents.