화학공학소재연구정보센터
Chemical Physics Letters, Vol.358, No.1-2, 64-70, 2002
Interaction induced (hyper)polarizability in Ne center dot center dot center dot Ar
We report interaction dipole moment and (hyper)polarizability calculations for the NeAr diatom, Our values are extracted from finite-field Moller-Plesset, coupled cluster and density functional theory calculations, At an internuclear separation of 6.5a(0), very near the equilibrium of this system, CCSD(T) calculations with a [7s5p4d1f/8s6p5df3] basis set yield the following interaction properties: dipole moment, mu(int) = 0.0022ea(0), mean and anisotropy of the dipole polarizability, (α) over bar (int) = -0.02 and Deltaalpha(int) = 0.59e(2)a(0)(2)E(h)(-1), mean and anisotropy of the first dipole hyperpolarizability, (β) over bar (int) = 2.0 and Deltabeta(int) = 0.1e(3)a(0)(3)E(h)(-2). The B3LYP method provides a reasonable description of the interaction properties of NeAr. (C) 2002 Elsevier Science B.V. All rights reserved.