TY - JOUR
T1 - Structures and stabilities of CaC3 isomers
AU - Largo, A.
AU - Redondo, P.
AU - Barrientos, C.
AU - Ziurys, L. M.
N1 - Funding Information:
This research has been supported by the Ministerio de Educacion y Cultura of Spain (DGICYT, Grant PB97-0399-C03-01) and by the Junta de Castilla y Leon (Grant VA18/00B).
PY - 2002/4/8
Y1 - 2002/4/8
N2 - A theoretical study of CaC3 species has been carried out. As a general trend, triplet states are found to be more stable than singlet ones for all isomers. The predicted global minimum is a rhomboidal species, 4t(3B1), whereas another rhomboidal four-membered ring, 3t(3A1), is predicted to lie quite close in energy (about 8.2 kcal/mol higher in energy at the G2(P) level). The corresponding singlet states, 3s(1A1) and 4s(1A1), lie about 11.5 and 13 kcal/mol, respectively, above the predicted global minimum. Therefore our calculations suggest that several species could be accessible to experimental detection.
AB - A theoretical study of CaC3 species has been carried out. As a general trend, triplet states are found to be more stable than singlet ones for all isomers. The predicted global minimum is a rhomboidal species, 4t(3B1), whereas another rhomboidal four-membered ring, 3t(3A1), is predicted to lie quite close in energy (about 8.2 kcal/mol higher in energy at the G2(P) level). The corresponding singlet states, 3s(1A1) and 4s(1A1), lie about 11.5 and 13 kcal/mol, respectively, above the predicted global minimum. Therefore our calculations suggest that several species could be accessible to experimental detection.
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U2 - 10.1016/S0009-2614(02)00284-1
DO - 10.1016/S0009-2614(02)00284-1
M3 - Article
AN - SCOPUS:0037041593
SN - 0009-2614
VL - 355
SP - 509
EP - 516
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -