Theoretica chimica acta

, Volume 78, Issue 3, pp 189–201

Molecular electric properties in electronic excited states: multipole moments and polarizabilities of H2O in the lowest1B1 and3B1 excited states

  • Miroslav Urban
  • Andrzej J. Sadlej

DOI: 10.1007/BF01112868

Cite this article as:
Urban, M. & Sadlej, A.J. Theoret. Chim. Acta (1990) 78: 189. doi:10.1007/BF01112868


The dipole and quadrupole moments and the dipole polarizability tensor components are calculated for the1B1 and3B1 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 lowest1B1 (0.640 a.u.) and3B1 (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.

Key words

Electric properties of electronically excited states CAS SCF calculations for excited states Excited states of the water molecule Geometry of excited states of the water molecule Properties of excited states of the water molecule Intermolecular interactions in excited states 

Copyright information

© Springer-Verlag 1990

Authors and Affiliations

  • Miroslav Urban
    • 1
  • Andrzej J. Sadlej
    • 1
  1. 1.Theoretical Chemistry, Chemical CentreUniversity of LundLundSweden
  2. 2.Department of Physical Chemistry, Faculty of ScienceComenius UniversityBratislavaCzechoslovakia

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