Coeval
发表于 2025-4-1 03:06:36
Ab-Initio Studies of the Molecular Symmetry Breaking Problem: Low Lying States of CO2 and NO2,C-O (or N-O) bond lengths to avoid the symmetry breaking problem encountered in RHF-calculations. This problem is analyzed..The spectroscopic properties derived from the calculated NO. surface show that the method used is capable of yielding quantitatively correct results.