molecular frontier orbit 分子前线轨道
The high collecting strength and good selectivity of T-2K is explained using the theory of hard soft acid base and the theory of frontier molecular orbit.
用硬软酸碱理论和前线轨道理论解释了T -2K的高捕收能力和强选择性。
The first hyperpolarizability and molecular frontier orbit properties of barbituric acid derivatives are studied at HF/6-31G level by coupled perturbed Hartree-Fock(CPHF) method.
采用耦合微扰（CPHF）方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化率和分子前线轨道性质进行了计算。
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