TY - JOUR
T1 - The valence-excited states T1-T4 and S1-S2 of acetylene
T2 - A high-level MR-CISD and MR-AQCC investigation of stationary points, potential energy surfaces, and surface crossings
AU - Ventura, Elizete
AU - Dallos, Michal
AU - Lischka, Hans
PY - 2003/1/22
Y1 - 2003/1/22
N2 - Extended multireference electron correlation (MR-CISD, MR-CISD+Q, and MR-AQCC) calculations including full geometry optimization were performed on the valence-excited singlet (S1,S2) and triplet (T1-T4) states of acetylene. Large basis sets up to quadruple-zeta quality and basis set extrapolations were performed. Planar as well as nonplanar structures were calculated using a recently developed analytic gradient method for excited states. The harmonic vibrational frequencies were also computed. Several interesting intersections between different electronic states (S1/S2, T2/T3, and S1/T3) were characterized.
AB - Extended multireference electron correlation (MR-CISD, MR-CISD+Q, and MR-AQCC) calculations including full geometry optimization were performed on the valence-excited singlet (S1,S2) and triplet (T1-T4) states of acetylene. Large basis sets up to quadruple-zeta quality and basis set extrapolations were performed. Planar as well as nonplanar structures were calculated using a recently developed analytic gradient method for excited states. The harmonic vibrational frequencies were also computed. Several interesting intersections between different electronic states (S1/S2, T2/T3, and S1/T3) were characterized.
UR - http://www.scopus.com/inward/record.url?scp=0037460257&partnerID=8YFLogxK
U2 - 10.1063/1.1532312
DO - 10.1063/1.1532312
M3 - Article
AN - SCOPUS:0037460257
SN - 0021-9606
VL - 118
SP - 1702
EP - 1713
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 4
ER -