Περίληψη:
By correlating all electrons and employing core-tuned correlation consistent basis sets of quintuple- quality, we applied multireference and coupled-cluster methods to study 32 electronic states of the diatomic BH molecule, two bound states of B H-, and three states of the linear HBBH molecule. We have constructed full potential energy curves and profiles, reporting binding energies, geometries, spectroscopic parameters, dipole moments, and energy separations, whereas our numerical results are in excellent agreement with available experimental numbers. We are trying as well to interpret the binding modes of a large number of the examined states. 18 states of BH are of Rydberg character, with the B H- anion revealing similar structural characteristics to the isoelectronic CH species. The first three states of HBBH X̃ g-3, ã Δg1, and b̃ g+1 diabatically correlate to two a Π3 BH fragments, they are similar to the states b g-3, B Δg1, and B′ g+1 of the isoelectronic molecule C2, however, their ordering follows that of the first three states of the O2 molecule. © 2008 American Institute of Physics.
Λέξεις-κλειδιά:
Binding energy; Curve fitting; Electron correlations; Electronic states; Electronic structure; Potential energy functions, Binding modes; Bound states; Energy separations; Isoelectronic molecules; Spectroscopic parameters, Molecular electronics
