TY - JOUR
T1 - Ab initio calculation of stationary points for the ground and the first excited state of HCO
AU - Bittererová, Martina
AU - Lischka, Hans
AU - Biskupič, Stanislav
PY - 1995/8/5
Y1 - 1995/8/5
N2 - SCF and single‐reference ACPF calculations were performed in order to determine the structure, stability, and harmonic vibrational frequencies of stationary points for the HCO radical in the ground (2A′) and first excited (2A″) states. Very large and flexible basis sets including two f functions on the heavy atoms and two d functions on hydrogen were used. The calculated geometries and vibrational frequencies are in good agreement with available experimental data. The relative stabilities are now also much better balanced compared to previous theoretical results. © 1995 John Wiley & Sons, Inc.
AB - SCF and single‐reference ACPF calculations were performed in order to determine the structure, stability, and harmonic vibrational frequencies of stationary points for the HCO radical in the ground (2A′) and first excited (2A″) states. Very large and flexible basis sets including two f functions on the heavy atoms and two d functions on hydrogen were used. The calculated geometries and vibrational frequencies are in good agreement with available experimental data. The relative stabilities are now also much better balanced compared to previous theoretical results. © 1995 John Wiley & Sons, Inc.
UR - http://www.scopus.com/inward/record.url?scp=84987142048&partnerID=8YFLogxK
U2 - 10.1002/qua.560550307
DO - 10.1002/qua.560550307
M3 - Article
AN - SCOPUS:84987142048
SN - 0020-7608
VL - 55
SP - 261
EP - 268
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 3
ER -