【摘要】 采用从头算方法和集居数定域化技术研究了共轭分子C_?H₂,C_?H₂,C₄H_?及C₆H₈的性质。计算结果表明,直链共轭分子的定域分子轨道和定域Fock矩阵均具有可迁性。据此,以H₃N,C₆H₂及C₆H₈为模型分子,按本文所建议的定域化方案,相应地计算了炔氰（?）C≡C（?）_mCN,共轭炔烃H（?）C≡C（?）_nH及共轭多烯H（?）H=CH（?）_nH等三类同系列分子。以C₈H₂为例,其结果与ab initio结果十分吻合,说明提出的方法是成功的。文中还讨论了这些分子能量的递变规律。更多还原

【Abstract】 The Conjugate molecules(C4H2, C6H2, C4H6andC6H6)are calculated by the use of ab-initio method and’ population’ localized technique. Computational results show that the transferability of localized molecular orbitals and localized Fock matrices of chai conjugate molecules should be observed. In recent transferabilty scheme the HC3N, C6H2, and C6H6 could be regarded as pattern molecules and therefore three kinds of series molecules, including Cyano Ethyne HCmN(m = 5~l3,odd number), Conjuget Alkyne H(C=C)nH (n=4~8,) and Conjuget Alkene H(CH = CH)nH(n=4~7) and computated respectively. For instance, the resjults of C6H2 are good agreement with ab-initio, show the method suggested is successful.In recent paper, the gradually change rule of molecular energies is discussed.更多还原