TY - JOUR
T1 - Ab initio calculations on the excited states of π-systems. I. Valence excitations in acetylene
AU - Lischka, Hans
AU - Karpfen, Alfred
N1 - Funding Information:
This work was supported by the Austrian “Fonds zur Forderung der wissenschaftlichen For-schung”, Project No. P4965. Supply with computer time by the “Interuniversitares EDV Zentrum” Vienna is gratefully acknowledged.
PY - 1986/2/15
Y1 - 1986/2/15
N2 - The electronic ground state and the first valence excited states of acetylene (3Σ+u, 1,3Σ-u and 1,3Δu) are investigated with the aid of ab initio methods applying large and flexible basis sets. Electron correlation has been taken into account on various levels of sophistication, including SCF CI, MC SCF and MC SCF CI methods. Equilibrium geometries are determined for all states mentioned, excitation energies, vertical and 0-0 transitions are reported and the dependence of the computed results on the type of wavefunction is discussed. Harmonic force constants and vibrational frequencies are calculated for all states treated in this paper and compared to experimental values.
AB - The electronic ground state and the first valence excited states of acetylene (3Σ+u, 1,3Σ-u and 1,3Δu) are investigated with the aid of ab initio methods applying large and flexible basis sets. Electron correlation has been taken into account on various levels of sophistication, including SCF CI, MC SCF and MC SCF CI methods. Equilibrium geometries are determined for all states mentioned, excitation energies, vertical and 0-0 transitions are reported and the dependence of the computed results on the type of wavefunction is discussed. Harmonic force constants and vibrational frequencies are calculated for all states treated in this paper and compared to experimental values.
UR - http://www.scopus.com/inward/record.url?scp=0002797261&partnerID=8YFLogxK
U2 - 10.1016/0301-0104(86)85119-9
DO - 10.1016/0301-0104(86)85119-9
M3 - Article
AN - SCOPUS:0002797261
SN - 0301-0104
VL - 102
SP - 77
EP - 89
JO - Chemical Physics
JF - Chemical Physics
IS - 1-2
ER -