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设分子轨道可以展开为 ϕ k ( x 1 ) = ∑ n = 1 K c n k ψ n ( x 1 ) {\displaystyle \phi _{k}({\boldsymbol {x}}_{1})=\sum _{n=1}^{K}c_{nk}\psi _{n}({\boldsymbol {x}}_{1})} ,其中