Electric properties of carbon tetrafluoride

Abstract

The dipole polarizability (α), first (β) and second ( γ αβγδ ) dipole hyperpolarizability and the quadrupole polarizability of carbon tetrafluoride have been obtained from SCF and MP4 calculations. Our best values for the dipole polarizability and the first hyperpolarizability are α = 19.51 e 2 a 0 2 E h −1 and β = 6.0 e 3 a 0 3 E h −2. We report γ = 978 for the mean and Δγ = 53 for the anisotropy of γ αβγδ / e 4 a 0 4 E h −1. For the quadrupole polarizability C αβ, γδ / e 2 a 0 4 E h −1 we obtain C = 126.49 and ΔC = −16.52 . For the symmetric stretch of the bond the dipole polarizability α varies as α( R) = 19.11 + 14.03( R − R e) + 7.21( R − R e) 2 + 1.67( R − R e) 3 around R e = 1.323 A ̊ at the SDQ-MP4 level of theory. At the same level ( dβ/ dR) e = −2.7 e 3a 0 2E h −2 and ( d γ/ dR) e = 555 e 4a 0 3E h −3 . We report SCF values calculated with a large basis set ([4s3p2d1f], 150 contracted gaussian-type functions) for the dipole-quadrupole ( A = 11.32 e 2a 0 3E h −1 ) and dipole-octopole ( E = −26.16 e 2a 0 4E h −1 ) polarizability and the dipole-dipole-quadrupole hyperpolarizability ( B zz, zz = −131 and B xz, xz = −89 e 3 a 0 4 E h −2).