丙氨酸手性对映体分子轨道成分的基函数贡献

Contribution of Basis Functions in Molecular Orbitals for Ala

基于Mulliken,Stout-Politzer和SCPA方法分别计算丙氨酸(Ala)手性对映体各前线分子轨道成分的基函数贡献.结果表明:用上述3种方法分别计算的第20条分子轨道成分的基函数贡献,其中5号和9号基函数,即描述1N原子2pz原子轨道的基函数贡献最大的结论一致;各原子的2p原子轨道壳层对离核较近的分子轨道贡献有限;对15~20号占据轨道的贡献较复杂,其中1N,3C和5C原子的2p原子轨道壳层贡献的结果一致,6C和10O原子的2p原子轨道壳层贡献差别较大.

Based on the three methods of Mulliken,Stout-politzer and SCPA,we calculated the contribution of basis function of the frontier molecular orbital components of alanine（Ala）chiral enantiomers,respectively.The results show that three methods are used to calculate the contribution of basis function of the 20 th molecular orbital component,the 5 th and 9 th basis functions,the qualitative conclusion that describes the maximum contribution of the basis functions describing the 2p zatom orbits of 1 Natom is consistent.The 2p atomic orbital shells of each atom have limited contribution to the molecular orbits near the nucleus.The contribution to the 15—20 occupying orbit is more complicated,the results of 2p atomic orbital shell contribution of 1 N,3 C,5 Catoms are consistent,the contribution of the 2p atomic orbital shell of 6 Cand 10 Oatoms is quite different.