TY - JOUR
T1 - Bonding in B2 and B2 +
T2 - Insights from full configuration interaction and valence bond studies
AU - Rashid, Zahid
AU - van Lenthe, Joop H.
AU - Havenith, Remco W.A.
PY - 2017/9/15
Y1 - 2017/9/15
N2 - Full Configuration Interaction (Full-CI) and Valence Bond Self-Consistent Field (VBSCF) methods have been used to study the electronic structure and bonding in B2 and B2 + molecules. The bonding analysis based on these calculations shows that the B2 molecule is stabilised due to the formation of a double σ bond, one strong σ-bond together with one second weaker σ-bond, and two weak π bonds. Upon ionization one π electron is removed from the system and B2 + is formed, which has a one electron σ bond, instead of a π bond. It has been shown that a few carefully chosen VB configurations are enough to describe the bonding; with these structures, geometrical parameters as well as dissociation energies of these unusual molecular species are in agreement with full-CI results.
AB - Full Configuration Interaction (Full-CI) and Valence Bond Self-Consistent Field (VBSCF) methods have been used to study the electronic structure and bonding in B2 and B2 + molecules. The bonding analysis based on these calculations shows that the B2 molecule is stabilised due to the formation of a double σ bond, one strong σ-bond together with one second weaker σ-bond, and two weak π bonds. Upon ionization one π electron is removed from the system and B2 + is formed, which has a one electron σ bond, instead of a π bond. It has been shown that a few carefully chosen VB configurations are enough to describe the bonding; with these structures, geometrical parameters as well as dissociation energies of these unusual molecular species are in agreement with full-CI results.
KW - Ab initio calculations
KW - B
KW - Full CI
KW - Valence bond theory
UR - http://www.scopus.com/inward/record.url?scp=85012888366&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2017.02.001
DO - 10.1016/j.comptc.2017.02.001
M3 - Article
AN - SCOPUS:85012888366
SN - 2210-271X
VL - 1116
SP - 92
EP - 95
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -