Interaction dipole moment, polarizability and hyperpolarizability in the KrXe heterodiatom

Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties

“…It has been verified that values obtained from a standard DFT method are qualitatively correct in describing the interaction polarizability curves. Haskopoulos et al 32 have applied similar methods to calculate the interaction polarizability of the Kr-Xe pair. The second virial coefficients of neon gas have been computed by Hattig et al, 33 using an accurate CCSD(T) potential for the Ne-Ne van der Waals potential and interaction-induced electric dipole polarizabilities and hyperpolarizabilities also obtained by CCSD calculations.…”

How Important are High-Level ab initio Treatments for the Interaction Dipole Moment and Polarizability of Hene?

“…We lean heavily on previous experience [6][7][8][9] for the choice of a suitable basis set for our present effort. The construction of the basis set used in this paper has been reported in previous work [6] Homogeneous electric fields of 0.001 e -1 a 0 -1 E h were found to be suitable for the finite-field calculation of the properties.…”

“…Ab initio quantum chemical methods offer the possibility of a direct approach to their calculation. In previous work we have explored various aspects of the calculation of interaction properties of rare gas homodiatoms and heterodiatoms [6][7][8][9]. In this paper we report a high-level study of the interaction properties of the He … Ne system.…”

Induced Rayleigh and Hyper-Rayleigh Spectra Pair Hyperpolarizability

“…The hyper-Rayleigh light scattering process depends on the first hyperpolarizability tensor /3yfc which vanishes for centrosymmetric microsystems [12][13][14][15][16][17][18]. The third-rank hyperpolarizability tensor is odd under coordinate inversion, whereas the inversion leaves the the centrosymmetic molecule and consequently the /3 tensor unchanged [19][20][21]. Hence, /3 must vanish for centrosymmetrics microsystem.…”

“…The collision induced D^h molecule-atom pair hyperpolarizability tensor A /3 is dependent on the molecular orientation Q and the relative intermolecular separation R. Then Eq (20). reduces to [form of the hyperpolarizability spherical harmonic expansionWe choose the intermolecular separation vector, R, to be parallel to the z-axis, hence YLV = y ^|^ 5vo and the Eq.…”