caa a22 4500 465818862 CHVBK 20180323112130.0 cr unu---uuuuu 170327e19900501xx s 000 0 eng 10.1007/BF01112868 doi (NATIONALLICENCE)springer-10.1007/BF01112868 Molecular electric properties in electronic excited states: multipole moments and polarizabilities of H2O in the lowest1 B 1 and3 B 1 excited states [Elektronische Daten] [Miroslav Urban, Andrzej Sadlej] Summary: The dipole and quadrupole moments and the dipole polarizability tensor components are calculated for the1 B 1 and3 B 1 excited states of the water molecule by using the complete active space (CAS) SCF method and an extended basis set of atomic natural orbitals. The dipole moment in the lowest1 B 1 (0.640 a.u.) and3 B 1 (0.416 a.u.) states is found to be antiparallel to that in the ground electronic state of H2O. The shape of the quadrupole moment ellipsoid is significantly modified by the electronic excitation to both states investigated in this paper. All components of the excited state dipole polarizability tensor increase by about an order of magnitude compared to their values in the ground electronic state. The present results are used to discuss some aspects of intermolecular interactions involving molecules in their excited electronic states. Springer-Verlag, 1990 Electric properties of electronically excited states nationallicence CAS SCF calculations for excited states nationallicence Excited states of the water molecule nationallicence Geometry of excited states of the water molecule nationallicence Properties of excited states of the water molecule nationallicence Intermolecular interactions in excited states nationallicence Urban Miroslav Theoretical Chemistry, Chemical Centre, University of Lund, Box 124, S-221 00, Lund, Sweden aut Sadlej Andrzej Theoretical Chemistry, Chemical Centre, University of Lund, Box 124, S-221 00, Lund, Sweden aut Theoretica chimica acta Springer-Verlag 78/3(1990-05-01), 189-201 0040-5744 78:3<189 1990 78 214 https://doi.org/10.1007/BF01112868 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01112868 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Urban Miroslav Theoretical Chemistry, Chemical Centre, University of Lund, Box 124, S-221 00, Lund, Sweden aut NATIONALLICENCE 700 1- Sadlej Andrzej Theoretical Chemistry, Chemical Centre, University of Lund, Box 124, S-221 00, Lund, Sweden aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 78/3(1990-05-01), 189-201 0040-5744 78:3<189 1990 78 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer