A quantum electrodynamical treatment of second harmonic generation through phase conjugate six-wave mixing: Polarization analysis

Hands, Ian D.; Lin, Shujie; Meech, Stephen R.; Andrews, David L.

doi:doi:10.1063/1.477757

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Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry

We have reexamined several high-accuracy Gaussian-2, complete basis set and density functional methods for computational thermochemistry (in order of increasing speed): G2, G2(MP2), CBS-Q, G2(MP2,SVP), CBS-q, CBS-4, and B3LYP/6-311+G(3df,2p). We have employed ΔfH2980 for the “extended G2 neutral test set” for this comparison. Several errors in previous studies have been corrected and experimental spin-orbit interactions have been included in all calculated atomic energies. The mean absolute devi...

Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities

Density functional theory has been used to calculate infrared (IR) intensities for a series of molecules (HF, CO, H2O, HCN, CO2, C2H2, H2CO, NH3, C2H4, CH2F2, CH2Cl2, and CH2Br2) in an effort to evaluate relative performance of different functionals. The methods employed in this study comprise most of the popular local, gradient-corrected, and hybrid functionals, namely, S-VWN, S-PL, B-LYP, B-P86, B-PW91, B3-LYP, B3-P86, and B3-PW91. Calculations were carried out using various qualities of split...

The theory underlying a six-wave mixing experiment is developed using the methods of molecular quantum electrodynamics. This general theory allows the intensity of the second harmonic radiation generated by the six-wave process to be found for arbitrary arrangements of the generating laser beams. Several different polarization geometries are treated in detail, and comparison is made to experiments performed using near-resonant conditions. The agreement is good in all cases and allows detailed information pertaining to the six-wave tensor to be extracted. The information thus obtained provides evidence of a marked departure from Kleinman symmetry. © 1998 American Institute of Physics.

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KEYWORDS and PACS

Keywords

optical harmonic generation, quantum electrodynamics, multiwave mixing

PACS

42.65.Ky

Frequency conversion; harmonic generation, including higher-order harmonic generation
12.20.Ds

Specific calculations
42.65.Jx

Beam trapping, self-focusing and defocusing; self-phase modulation