小螺桨烷的量子化学计算

A Quantum Chemical Study on Small Propellanes

在微机 DUAL-68000-83/80上改编并调试通过了半经验分子轨道程序 MNDO 及从头算 MQM81和 ABHF 程序.对〔1.1.1〕螺桨烷、〔2.1.1〕螺桨烷、〔2.2.1〕螺浆烷和〔2.2.2〕螺桨烷进行了 Hellmann-Feynman 力的从头算分子轨道理论研究.

The semiempirical molecular orbitals program MNDO and ab initio programs MQM81 and ABHF are carried on microcomputer DUAL-68000-83/80 by revising and debugging.The theoretical studies on[1.1.1]propellane,[2.1.1]propellane, [2.2.1]propellane and[2.2.2]propellane are reported by using ab initio molecular orbitals program for calculating Hellmann-Feynman force.Satisfied conclusions are obtained.