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在Hartree-Fock-Roothaan方程所代表的自洽场分子轨道理论的框架内,本文提出了分子轨道的成键能概念,可以普遍地应用于判断分子轨道的成键特性。 分子轨道写为原子轨道的线性组合:
In the framework of the Hartree-Fock-Roothaan equation represented by the self-consistent field orbital theory, this paper presents the concept of bond energy of molecular orbitals, which can be widely used to determine the bonding properties of molecular orbitals. Molecular orbitals written as a linear combination of atomic orbits: