Bjorn O. Roos
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Research Subjects
Bjorn O. Roos has a total of 24 co-authors. Here are the top co-authors by number of shared publications:
- Roland Lindh
Uppsala University
9 shared publications - Per Åke Malmqvist
Division of Theoretical Chemistry, Lund University, P.O. Box 124, Lund 22100, Sweden
7 shared publications - Per-Olof Widmark
Division of Theoretical Chemistry, Kemicentrum, Lund University, P.O. Box 124, SE-221 00 Lund, Sweden
7 shared publications - Valera Veryazov
Lund University
7 shared publications - Laura Gagliardi
University of Chicago
5 shared publications Per-Olof Widmark
Department of Theoretical Chemistry, Chemical Center, PO Box 124, SE-221 00 Lund, Sweden
4 shared publications
Latest Publications
- 8 August 2016
- Published by Wiley
- p. 23-41
Molecular Orbital Theory
- 8 August 2016
- Published by Wiley
- p. 137-141
The Multireference CI Method
- 8 August 2016
- Published by Wiley
- p. 7-22
Mathematical Background
- 8 August 2016
- Published by Wiley
- p. 131-136
The RAS State-Interaction method
- 2 February 2010
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- Vol. 46 (10) , 1646-1648
Matrix infrared spectra and electronic structure calculations of the first actinide borylene: FBThF2
Laser-ablated Th atoms react with BF3 during condensation in excess argon at 6 K to form the first actinide borylene (FBThF2) and actinide–boron multiple bond. Three new product absorptions in the B–F and Th–F stretching regions of matrix infrared spectra are assigned to FBThF2 from comparison to theoretically predicted vibrational frequencies.
- 2 February 2010
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- Vol. 46 (10) , 1646-1648
Matrix infrared spectra and electronic structure calculations of the first actinide borylene: FBThF2
Laser-ablated Th atoms react with BF3 during condensation in excess argon at 6 K to form the first actinide borylene (FBThF2) and actinide–boron multiple bond. Three new product absorptions in the B–F and Th–F stretching regions of matrix infrared spectra are assigned to FBThF2 from comparison to theoretically predicted vibrational frequencies.
- 23 December 2009
- Published by Wiley in Chemistry – A European Journal
- Vol. 16 (1) , 270-275
Bonding Trends in Molecular Compounds of Lanthanides: The Double‐Bonded Carbene Cations LnCH2+ (Ln=Sc, Y, La–Lu)
Quasi‐relativistic Douglas–Kroll CASPT2 calculations are reported for the title molecules, mainly to provide primary data for a fit of double‐bond covalent radii. Indeed, a well‐developed σ2π2 double bond is identified in all cases. For Eu and Yb, however, it is an excited state. The main valence orbitals of all Ln ions are 6s and 5d. In the σ bonds, more 5d than 6s character is found at the Ln. The LnC bond lengths show a systematic lanthanide contraction of 13 pm from La to Lu. An agostic symmetry breaking is demonstrated for Ce but its effect on the LnC length is small.
- 23 December 2009
- Published by Wiley in Chemistry – A European Journal
- Vol. 16 (1) , 270-275
Bonding Trends in Molecular Compounds of Lanthanides: The Double‐Bonded Carbene Cations LnCH2+ (Ln=Sc, Y, La–Lu)
Quasi‐relativistic Douglas–Kroll CASPT2 calculations are reported for the title molecules, mainly to provide primary data for a fit of double‐bond covalent radii. Indeed, a well‐developed σ2π2 double bond is identified in all cases. For Eu and Yb, however, it is an excited state. The main valence orbitals of all Ln ions are 6s and 5d. In the σ bonds, more 5d than 6s character is found at the Ln. The LnC bond lengths show a systematic lanthanide contraction of 13 pm from La to Lu. An agostic symmetry breaking is demonstrated for Ce but its effect on the LnC length is small.
- 20 April 2009
- Published by Taylor & Francis in Molecular Physics
- Vol. 107 (8-12) , 1035-1040
Electronic structure and chemical bonding in the ground states of Tc2 and Re2
Multiconfiguration second-order perturbation theory, including relativistic effects and spin–orbit coupling, has been employed to investigate the nature of the chemical bonding in the ground state of Tc2 and Re2. The Tc2 ground state is found to be a state, with an effective bond order (EBO) of 4.4, and a dissociation energy of 3.25 eV. The Re2 ground state is a 1 g state, with EBO = 4.3. Almost degenerate to it, is a state (T e = 77 cm−1), with EBO = 4.1. Experimental evidence also indicates that the ground state is of 1 g nature. The dissociation energy is computed to be 5.0 eV in agreement with an experimental estimate of 4 ± 1 eV.
- 20 April 2009
- Published by Taylor & Francis in Molecular Physics
- Vol. 107 (8-12) , 1035-1040
Electronic structure and chemical bonding in the ground states of Tc2 and Re2
Multiconfiguration second-order perturbation theory, including relativistic effects and spin–orbit coupling, has been employed to investigate the nature of the chemical bonding in the ground state of Tc2 and Re2. The Tc2 ground state is found to be a state, with an effective bond order (EBO) of 4.4, and a dissociation energy of 3.25 eV. The Re2 ground state is a 1 g state, with EBO = 4.3. Almost degenerate to it, is a state (T e = 77 cm−1), with EBO = 4.1. Experimental evidence also indicates that the ground state is of 1 g nature. The dissociation energy is computed to be 5.0 eV in agreement with an experimental estimate of 4 ± 1 eV.