caa a22 4500 605487278 CHVBK 20210128100449.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00214-015-1678-7 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1678-7 Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects [Elektronische Daten] [Miroslav Medveď, Šimon Budzák, Tadeusz Pluta] Accurate calculations of the dipole moment and the polarizability for the ground and two lowest singlet and triplet excited states of benzonitrile (BN) have been performed by a variety of wave function and density functional theory (DFT) methods. Changes in molecular properties upon the electron excitation strongly depend on the character of an excited state. The vertical dipole moment change and the excess polarizability for the 11B state are smaller than those for the 21A state. In order to estimate adiabatic excited-state properties, corresponding relaxed geometries have been obtained using the PBE0 functional with the aug-cc-pVTZ basis set. The excited-state property values obtained with the long-range exchange corrected DFT methods are in general closer to the coupled cluster (CC) results, although the hybrid DFTs also provide reasonable predictions. Our CCSD adiabatic excess dipole moment value for the 11B state equal to 0.11D is in excellent agreement with the experimental value. The 21A state appears to be more sensitive to selected method due to an important role of double-excitation effects. Solvent effects on dipole moment and polarizability of BN molecule in its ground and excited states were evaluated using both LR and cLR methods combined with the (TD-)CAMB3LYP/POL approach. Springer-Verlag Berlin Heidelberg, 2015 Excited states nationallicence Dipole moment nationallicence Polarizability nationallicence TD-DFT nationallicence Solvent effects nationallicence Medveď Miroslav Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, 97400, Banská Bystrica, Slovak Republic aut Budzák Šimon Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, 97400, Banská Bystrica, Slovak Republic aut Pluta Tadeusz Institute of Chemistry, University of Silesia, Szkolna 9, 40007, Katowice, Poland aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/6(2015-06-01), 1-14 1432-881X 134:6<1 2015 134 214 https://doi.org/10.1007/s00214-015-1678-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1678-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Medveď Miroslav Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, 97400, Banská Bystrica, Slovak Republic aut NATIONALLICENCE 700 1- Budzák Šimon Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, 97400, Banská Bystrica, Slovak Republic aut NATIONALLICENCE 700 1- Pluta Tadeusz Institute of Chemistry, University of Silesia, Szkolna 9, 40007, Katowice, Poland aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/6(2015-06-01), 1-14 1432-881X 134:6<1 2015 134 214