Effect of the relative orientation of the CN moieties on the static electric (hyper)polarizability of (CN)2

摘要: We report static electric (hyper)polarizability values of the three linear isomers (CN)2. Large, flexible basis sets have been especially designed for all molecules and properties obtained from finite-field Moller–Plesset perturbation theory coupled cluster calculations. All are characterized by large polarizability anisotropies. Self-consistent field calculations near-Hartree–Fock quality yield following mean polarizabilities: CN–NC, 32.42 NC–CN 33.46 CN–CN. For second hyperpolarizability we obtain 3090 3748 Thus, increases in order NC–CN