丙二烯分子结构的量子化学从头计算

Ab initio Calculation on Propadiene Molecule

采用全电子从头计算法，对丙二烯分子的两种不同构型进行计算．

Abstract The electronic structures of two different symmetrical structures of propadiene molecule have been studied by ab initio calculation.Fr om the calculated results,it may be concluded that the D2d symmetrical structure is more stable than the D2h symmetrical structure. KeyWords Propadiene Quantum Calculation Ab initio