TY - JOUR
T1 - Excited states of the PF+ and NCI+ ions
T2 - A theoretical treatment
AU - Kim, Gap Sue
AU - Hirst, David M.
PY - 1995/6/20
Y1 - 1995/6/20
N2 - This paper presents a comprehensive theoretical treatment of the low-lying electronic states of the molecular ions PF+ and NCl+. CASSCF + CI calculations have been made with the correlation-consistent valence triple-zeta basis sets. For PF+ only four states (X2Π, A2Σ+, 14Π, 14Σ−) states have bound potential energy curves. In the case of NCl+ there are many more bound states, namely X2Π, 22Π,32Π, 22Σ+, 22Σ‑,2Δ, 14Π, 14Σ−. Spectroscopic constants have been calculated for these states and should be reasonable predictions for the experimental values.
AB - This paper presents a comprehensive theoretical treatment of the low-lying electronic states of the molecular ions PF+ and NCl+. CASSCF + CI calculations have been made with the correlation-consistent valence triple-zeta basis sets. For PF+ only four states (X2Π, A2Σ+, 14Π, 14Σ−) states have bound potential energy curves. In the case of NCl+ there are many more bound states, namely X2Π, 22Π,32Π, 22Σ+, 22Σ‑,2Δ, 14Π, 14Σ−. Spectroscopic constants have been calculated for these states and should be reasonable predictions for the experimental values.
UR - http://www.scopus.com/inward/record.url?scp=0010807309&partnerID=8YFLogxK
U2 - 10.1080/00268979500101251
DO - 10.1080/00268979500101251
M3 - Article
AN - SCOPUS:0010807309
SN - 0026-8976
VL - 85
SP - 463
EP - 475
JO - Molecular Physics
JF - Molecular Physics
IS - 3
ER -