Τίτλος:
An accurate first principles study of the geometric and electronic structure of B2, B2-, B3, B3-, and B3 H: Ground and excited states
Γλώσσες Τεκμηρίου:
Αγγλικά
Περίληψη:
The electronic structure and bonding of the species B2, B 2 -, B3, B3 -, and B 3 H have been studied by multireference configuration interaction and coupled-cluster methods. Through the construction of potential energy profiles, we have determined the structure of 21 and 17 minima for B3 and B3 -, respectively. The ground states of both species are of D3h configuration with symmetry X̃ A2 1′ (B3) and X̃ A1 1′ (B3 -). The adiabatic binding energies of the ground states of B2 -B and B2 - -B are D0 =130 and 163 kcal/mol, with corresponding atomization energies of 194 and 254 kcal/mol, respectively. Concerning the B3 H molecule the 1A 1 energy surface was explored by constructing potential energy cuts through the 1A 1 surface; we located three minima and three transition states. The B3 -H coupled-cluster binding energy was calculated to be D0 =92 kcal/mol. Our findings are in agreement with the limited experimental results available. © 2010 American Institute of Physics.
Συγγραφείς:
Miliordos, E.
Mavridis, A.
Περιοδικό:
The Journal of Chemical Physics
Εκδότης:
American Institute of Physics Inc.
Λέξεις-κλειδιά:
Cluster analysis; Electronic structure; Ground state; Molecular physics; Numerical methods; Potential energy, Atomization energies; Coupled clusters; Coupled-cluster methods; Energy surface; First-principles study; Multi reference configuration interactions; Potential energy profiles; Transition state, Binding energy
