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The x-ray absorption and circular dichroism K-edge spectra for the D2-isomer of C84 have been determined using the complex polarization propagator method in conjunction with Kohn–Sham density functional theory. The circular dichroism spectrum is rich in details and, in comparison to the absorption spectrum, it provides a superior resolution of the electronic transitions below the ionization threshold. [ABSTRACT FROM AUTHOR]

The nonlinear polarization and two-photon absorption parameters have been determined for dibromo- and di-iodobenzene in their meta- and ortho-conformations and with relativistic effects accounted for to a varying degree. By exclusion of small component integrals in the calculations of the first-order hyperpolarizability, results within 1% of fully relativistic four-component Hartree-Fock values are obtained at a cost of 8.7 times the corresponding nonrelativistic calculations. It is shown that the nonlinear absorption in bromobenzene (and even more so in iodobenzene) is broad banded due to spin-orbit interactions among the excited states, and nonrelativistic and scalar relativistic calculations are not to be used in this case. [ABSTRACT FROM AUTHOR]

Reports calculations of electric and vibrational properties that pertain to certain nonlinear optical properties for HF, HCl and HBr. Electron uncorrelated and correlated wave functions; Vibrational effects at different levels such as zero-point-vibrational averaging and pure vibration.

Examines the excited state polarizabilities in solution using the cubic response theory. Dependence of solvent polarization on solvent configuration; Representation of the polarization vector in equilibrated solvent configuration; Enhancement of ground-state property on solvent conditions; Calculation of three nitroaniline molecules.

Examines the simultaneous action of solvation and vibrational effects on static and dynamic hyperpolarizability in the reaction field model. Importance of the methanol molecule to vibrational correction; Analysis on pure vibrational contributions in the gas and liquid phases for the electro-optical Kerr effect and intensity-dependent refractive index.

Calculates the depolarization ratios for the first hyperpolarizabilities of para, meta and ortho-nitroanilines in gas and solution phases. Resolution to ambiguities in the interpretation of experimental results to the quantities; Extraction of individual components of beta of low symmetry molecules from experimental depolarization measurements.

Computes the linear polarizability and second hyperpolarizability in the gas phase of carbon using ab initio cubic response theory in the random phase approximation. Basis set containing more than 1000 contracted basis functions; Calculation of average values.