乙酰胆碱结构的从头算与MOSMO计算的比较研究

A COMPARATIVE STUDY BETWEEN AB INITIO MO AND MOSMO CALCULATIONS OF ACETYLCHOLINE MOLECULE

The ab initio MO calculation procedure using STO-3G basis set and the MOSMO calculation procedure proposed in our previous papers are performed to study the structure and properties of acetylcholine molecule. The optimized conformation obtained from the MOSMO calculstion is very close to that from ab initio MO calculation, and the distance between the two important atoms (i.e. C~(2) and N~(7) which have positive net atomic charges calculated by use of MOSMO method is 0. 4916 nm whichis also close to that 0.4946 nm by use of the ab initio MO method and which is in good agreement with the experimental fact. It follows that the MOSMO method and the ab initio MO method all are qualified to study the structures and properties of this kind of molecules.