Two different symmetric configurations in the electronic structure of propadiene molecule are calculated by adopting PSHONDO SCF full electronic ab initio calculation. 采用PSHONDO-SCF全电子从头计算程序,对丙二烯分子的两种不同对称性构型的电子结构进行计算。
Propadiene is the organic compound with the formula H2C=C=CH2. It is the simplest allene or compound with two adjacent C=C double bonds, and can also be identified as allene. As a constituent of MAPP gas, it has been used as a fuel for specialized welding.