Electric dipole polarizability and hyperpolarizability of NCCN, NCCP, and PCCP

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters, Part I

Article type: Research Article

Authors: Pluta, Tadeusz^{; *} | Zerzucha, Piotr

Affiliations: Institute of Chemistry, University of Silesia, Szkolna 9, PL-40 006 Katowice, Poland

Correspondence: [*] Corresponding author. E-mail: [email protected].

Abstract: Components of the static electric dipole polarizabilty (α), and second hyperpolarizability (γ); tensors have been determined by accurate ab initio calculations for three molecules containing two conjugated carbon – nitrogen and/or carbon – phosphorus triple bonds. For the NCCP molecule the dipole moment (μ) and non-vanishing components of the first hyperpolarizability (β) tensor have also been calculated. Electron correlation effects have been taken into account by the second-order Many Body Perturbation Theory (MBPT(2)), and coupled cluster (CCSD and CCSD(T)) calculations. The basis set developed by Sadlej (Pol) and designed to be used in electric properties calculations together with its extension (HyPol) have been applied and compared to the results obtained with the standard aug-cc-PVTZ sets of Dunning.

Keywords: Electric dipole polarizability, hyperpolarizability, electron correlation, π- conjugated molecules

DOI: 10.3233/JCM-2004-4311

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 3, pp. 345-355, 2004