Chemical Physics Letters, Vol.505, No.1-3, 5-10, 2011
Charge distribution, electric multipole moments, static polarizability and hyperpolarizability of silene
We have obtained electric properties for silene from finite-field, high level ab initio calculations with molecule-specific Gaussian basis sets. Our best values, calculated at the CCSD(T) level, are mu(z) = 0.2613 ea(0) for the dipole moment and (alpha) over bar = 47.70, Delta alpha = 18.41 e(2)a(0)(2)E(h)(-1) for the mean and anisotropy of the polarizability. For the first and second hyperpolarizability we report (beta) over bar = 45.86 e(3)a(0)(3)Eh(-2) and (gamma) over bar = 20 682 e(4)a(0)(4)E(h)(-3). Very important electron correlation effects were found for the first hyperpolarizability. A comparison with the properties of ethene brings forth the empirical relationships a (H2Si=CH2) approximate to 1.7 x (alpha) over bar (H2C=CH2) and (gamma) over bar (H2Si=CH2) approximate to 3 x (gamma) over bar (H2C=CH2). (C) 2011 Elsevier B.V. All rights reserved.