Abstract：Geometry and vibrational frequencies corresponding to the force field are calculated for the title species with MNDO method.The calculated structural parameters agree well with the X ray experimental data.The MNDO calculation of the harmonic force field is in reasonable agreement with the experimental frequencies.By the use of correlating the experimental frequencies with the calculated net atomic charges together with the semi empirical force field calculations,a set of frequencies are predicted for hexaiodocyclotriphosphazene for which no observation of frequencies are reported.
收稿日期: 1996-04-25
引用本文:
张瑞 万坚. （NPX2）3（X=F,Cl,Br,I）的几何构型和振动频率的MNDO研究[J]. , 1996, 35(4): 0-0.
张瑞 万坚. MNDO STUDY ON GEOMETRY AND VIBRATIONAL FREQUENCIES FOR HOMOGENEOUSLY SUBSTITUTED HEXAHALOCYCLOTRIPHOSPHAZENES. , 1996, 35(4): 0-0.
