Electric quadrupole and hexadecapole moments for X₂CCX₂, X = H, F, Cl, Br, and I*

Abstract

ABSTRACT:We have calculated electric quadrupole and hexadecapole moments for ethene, tetrafluoroethene, tetrachloroethene, tetrabromoethene, and tetraiodoethene.

Cutaneous malignancy of the head and neck: A multidisciplinary approach

“…The performance of the CAM‐B3LYP method is similar to that observed in the case of smaller alkali metal‐doped silicon clusters in a recent study by Karamanis et al[36] As in this case, B3LYP method outperformed CAM‐B3LYP in the computation of the first hyperpolarizability lithiated silicon clusters. Thus, although the conventional B3LYP functional in other cases of large clusters[37] and organic conjugated systems[38] returns overestimated second hyperpolarizability values, here, provides results that are close to those obtained with the MP2 method. On the other hand, CAM‐B3LYP, which in the case of conjugated organic molecules has been proven very efficient,[39] yields hyperpolarizability values close to those obtained at the HF level.…”

“…The observed method performance is interesting and most likely is linked to the structural[37] (see also Refs. [40] and [41]) and bonding characteristics of Si 20 Li 20 (e.g., heterogeneous bonding, spherical shape, and moderate shape).…”

Theoretical investigation of the ethylene dimer: Interaction energy and dipole moment

“…It should be noted that the multipole moments and polarizabilities calculated in this work are in well agreement with those from Refs. [35,67,68] . The DFT-SAPT calculations are represented in Figure 5 by two potential curves.…”

Some considerations about Gaussian basis sets for electric property calculations

“…The theory of electric polarizability is a key element of the rational interpretation of a wide range of phenomena, from nonlinear optics and electron scattering to phenomena induced by intermolecular interactions. The experimental determination of electric polarizabilities and hyperpolarizabilities represents a difficult task 2, but the theoretical determination of these quantities is currently a remarkably active research field 3–16. This has proved a decisive factor of progress in fields with important potential technological implications, as the simulation of fluids and also drug design.…”

“…Kellö and Sadlej 23 developed basis sets for most atoms of the main groups of the Periodic Table, which are specially designed for accurate calculation of polarizability. Large and very large, carefully optimized basis sets to be used in calculations of electric properties have been generated by Maroulis et al 6, 9, 11.…”