Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (3): 264-269. Previous Articles     Next Articles

Original Articles

磷的d轨道在H~3PO分子中的作用

丁涪江;吴添智;江丽葵;张良辅   

  1. 中国科学院成都有机化学研究所.成都(610041)
  • 出版日期:1999-03-15 发布日期:1999-03-15

On the role of d orbitals in H~3PO

Ding Fujiang;Wu Tianzhi;Jiang Likui;Zhang Liangfu   

  1. Chengdu Inst Organ Chem, CAS.Chengdu(610041)
  • Online:1999-03-15 Published:1999-03-15

The role of d orbitals in the bonding of H~3PO is studied using our developed method of polarized fregment orbital analysis. The whole molecule H~3PO is divided into two fragments H~3P and O. Then the polarized fragment orbitals in molecular environment (FOM) are calculated using 6-31G^* basis set. Whole molecule is recalculated using the FOM basis set in which the d functions are deleted. The optimized P-O bond length is close to the result of RHF/6-31G^*. The results of this study lead to a refined picture of the nature of hypervalence in H~3PO. The role of d functions of phosphorus atom in the wave function of H~3PO is only a polarized function just as p functions are customarily added to hydrogen atom s functions. The "valence d orbital" role should be rejected in molecule H~3PO.

Key words: PHOSPHORUS, CHEMICAL BONDS, MOLECULAR ORBITAL THEORY, AB INITIO CALCULATION, PHORSPHORIC ACID

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