ABINITIO CALCULATION OF STATIONARY POINTS FOR THE GROUND AND THE 1ST EXCITED STATE OF HCO

摘要

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. (C) 1995 John Wiley & Sons, Inc. [References: 41]