: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Third-order nonlinear optical material 4-[(1E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 4-methylbenzene-1-sulfonate (DMPMS) is crystallized by slow solvent evaporation technique. The crystal has inversion symmetry and belongs to monoclinic system with $${P2}_{1}/c$$
 space group. The C–H⋯O/C–H⋯π intermolecular interactions will be large complementarity for molecular density/crystal packing. A comprehensive investigation for absorbance and emission properties has been performed. Thermal stability is up to 258 °C without any weight loss and calculated value of laser damage threshold is ≈ 12 GW/cm2. The DMPMS shows low dielectric constant value, about 4.42 at 1 MHz and electronic polarizability values in the order of $${10}^{-23}$$
 cm3. Furthermore, theoretical calculation has been performed using B3LYP and M06-2X functional. The static first-order hyperpolarizability parameter is 55 (B3LYP) and 34 (M06-2X) times that of urea. The total contribution of second-order hyperpolarizability is − 37.9 $$\times {10}^{-40 }\mathrm{esu}$$
 (in B3LYP functional) and − 25.77 $$\times {10}^{-40 }\mathrm{esu}$$
 (in M06-2X functional), respectively. Here, two-photon absorption mechanism is responsible for nonlinear absorption and co-efficient is found to be $$28.3 \times {10}^{-12}$$
 m/W. In optical limiting study, limiting threshold is found to be 65 µJ. The real and imaginary third-order nonlinear optical susceptibility is of the order $${10}^{-12} \mathrm{esu}$$
 .

/pdf/a-third-order-nonlinear-optical-single-crystal-of-3-4-1bkh3tqbxt.pdf

A third-order nonlinear optical single crystal of 3,4-dimethoxy-substituted chalcone derivative with high laser damage threshold value: a potential material for optical power limiting

Tailored wetting of copper using precise nanosecond direct laser interference patterning

Structural, optical, thermal, dielectric and Z-scan study on novel (2E)-1-(4-aminophenyl)-3-(4-benzyloxyphenyl)-prop-2-en-1-one (APBPP) chalcone crystal for nonlinear optical applications

Experimental and theoretical approach on third-order optical nonlinearity of a highly efficient anthracene-based chalcone derivative for optical power limiting

Controlled periodicities of ladder-like structures via femtosecond laser of wavelength from 400 nm to 2200 nm

Highly efficient broadband absorbing surfaces covering the UV, visible and near-IR regions are of great importance for low-light imaging devices, optical devices and optoelectronic devices. In this work, we demonstrate the fabrication of remarkably efficient absorbing surfaces due to the formation of nanoflower-like cavity structures on a stainless steel (SS304) surface, along with micropatterning in a hierarchical fashion. The fabrication process is carried out using noncontact, programmable, single-step laser irradiation by an inexpensive and robust 532 nm nanosecond laser. The measured specular antireflection properties over a wide spectral region (250-1800 nm) are extremely low, less than 0.5%, over a large range of incident angles and for both orthogonal polarizations. These special hierarchical structures with nanorods, nanoparticles, and nanocavities, completely trap the photon incident on these surfaces due to multiple reflections. These surface structures evolve with time to give better nanostructured features with higher oxygen content on the surfaces, revealed by FESEM elemental analysis, which increases the ability to trap photons. We believe these antireflection surfaces, with high efficiencies and long-term stability, will play a vital role in many modern technological applications.

Broadband absorption of nanostructured stainless steel surface fabricated by nanosecond laser irradiation.

https://iopscience.iop.org/article/10.1088/2051-672X/ab2d80/pdf

Ellipsoidal droplet formation on anisotropic superhydrophobic copper surface

The validity of triple contact line theory from hydrophilic to superhydrophobic surfaces

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