计算化学-基本计算及问题.pdf

计算化学 Computational Chemistry 化学学院 张珉(Zhang Min) E-mail: mzhang@nenu.edu.cn Reconsideration on the principle of 8 Valence Electrons in VB 4e Merit of VB theory 6e -- the repulsion of e and 2e pair How to explain the paramagnetical property of O 2 via VB theory? 10e 12e 12e 2 Triumph for MO theory ? explain the paramagnetical property of O . 2 O2 is the only stable degenerated triplet- state molecule. Other molecules, B , carbene, nitrene,… 2 3 triplet oxygen vs Singlet oxygen? All of these three main states are symmetric, already included in CASSCF. The symmetric distribution for the singlet diradical states is due to the existing of two degenerated orbitals. triplet state singlet state 1 - Te, between Δg and ³Σg, 94.3 kJ.mol-1 (0.98 eV) Claude Schweitzer and Reinhard Schmidt, Chem. Rev. 2003, 103, 1685-1757. (MO) 4 Peifeng Su and Wei Wu*, J Comput Chem 2007, ,28, 185–197. (VB) Dynamics and Spectroscopy of the reactions of Hg and Halogens 60 20 -20 kcal/mo