TY - JOUR
T1 - A full configuration interaction study of the low-lying states of the bh molecule
AU - Gagliardi, Laura
AU - Bendazzoli, Gianluigi
AU - Evangelisti, Stefano
PY - 1997
Y1 - 1997
N2 - A full configuration interaction study on the BH molecule is presented. The potential energy curves of 20 different electronic states have been calculated correlating the four valence electrons. On the two most important states, i.e. the X1 ∑+ and A1 states, a complete study has been performed. This includes the effect of core electron correlation, estimated via truncated configuration interaction techniques. The dissociation energy of the molecule in the two states and the height of the predissociative barrier in the A1 state have been determined with basis sets of increasing quality.
AB - A full configuration interaction study on the BH molecule is presented. The potential energy curves of 20 different electronic states have been calculated correlating the four valence electrons. On the two most important states, i.e. the X1 ∑+ and A1 states, a complete study has been performed. This includes the effect of core electron correlation, estimated via truncated configuration interaction techniques. The dissociation energy of the molecule in the two states and the height of the predissociative barrier in the A1 state have been determined with basis sets of increasing quality.
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U2 - 10.1080/002689797170969
DO - 10.1080/002689797170969
M3 - Article
AN - SCOPUS:0001022356
SN - 0026-8976
VL - 91
SP - 861
EP - 871
JO - Molecular Physics
JF - Molecular Physics
IS - 5
ER -
