Study on the dynamic resonance of the L-H-L system: H + ClH

Summary 1-D quantum calculations of reaction probabilities have been carried out for the collinear reaction H+ClH(v3)HCl(v3)+H using hyperspherical coordinates. A newly fitted potential energy surface based onab initio multireference Cl calculations, which was regarded as the best available PES for the exchange reaction channel of H+HCl, has been used. According to our calculational results, we find that the diagonal reaction probabilities are far larger than the off-diagonal ones except forP ₀₁ ^R and the vibrational adiabatic principle is not well followed for this reaction. The oscillations of the probability curves are also noticed and the weaker dynamic resonances are identified.     

Changing Rules of Bonding Electron Pair Correlation Energies of CH3X （X = F, OH, NH2） Systems

1 INTRODUCTION It has been known that the electron correlation energy of molecular systems was, and still is, one of the most serious bottleneck problems to the chemis- try accuracy of computational quantum chemistry. Since L鰓din[1] gave the definition …