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

MaRDI QIDQ3445196zbMATH OpenFDO

Authors Alan Hinchliffe, Humberto J. Soscún, Ahmed Mkadmh, Fakhr M. abu-Awwad

Publication date 8 June 2007

zbMATH Keywords

geometryexcited statepolarizabilitynitrogen dioxideDFThyperpolarizabilitydipole momentCISdiscrete fast Fourier transformCIS(D)

Mathematics Subject Classification ID

Computational methods for problems pertaining to biology (92-08) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Recommendations

• Molecular geometry, charge distribution and polarization in platinum nitrides. An ab initio and density functional theory study of PtNN, PtPtNN, NPtPtN, and NNPtNN
• Special Issue: Computational aspects of electric polarizability calculations: atoms, molecules and clusters. Part I
• scientific article; zbMATH DE number 5920108
• scientific article; zbMATH DE number 2239326
• Assessment of the performace of the functional density theory to compute molecular polarizabilities using molecular polarization maps

This page was built for publication: Density functional and CIS(D) studies on the ground and excited electronic state properties of nitrogen dioxide

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3445196)