Density functional and CIS(D) studies on the ground and excited electronic state properties of nitrogen dioxide

Article type: Research Article

Authors: Hinchliffe, Alan^{a; *} | Soscún, Humberto J.^b | Mkadmh, Ahmed^a | Abu-Awwad, Fakhr M.^c

Affiliations: [a] School of Chemistry, The University of Manchester, Sackville Street, Manchester M60 1QD, UK | [b] Departamento de Quimica, Facultad Experimental de Ciencias, La Universidad del Zulia, Grano de Oro Módulo No. 2, Maracaibo, Venezuela | [c] Department of Chemistry, The Islamic University of Gaza, Gaza City, Palestine

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

Abstract: We report Ab Initio and DFT calculations for the ground and the lowest five electronic excited states of nitrogen dioxide. Molecular geometries, together with the electric dipole moment, molecular dipole polarizability and first hyperpolarizability are given for each state. We fitted the ground state (X¯2A1) mean polarizability and anisotropy to a fourth order Taylor series expansion to account for the effect of the symmetric stretch. The first five excited states were treated using the UCIS and UCIS(D) models; these models give a poor representation of the excited state energies, but demonstrate the substantial differences between the molecular electronic properties for the six electronic states considered.

Keywords: Nitrogen dioxide, geometry, dipole moment, polarizability, hyperpolarizability, excited state, DFT, CIS, CIS(D)

DOI: 10.3233/JCM-2006-61-413

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 6, no. 1-4, pp. 165-170, 2006