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    Yang Feng, Luo Mingdao, Qu Songsheng. Studies on the Relationship between Structural Parameter F and △fHmΦ of Some Gaseous Compounds[J]. Chinese Journal of Chemical Physics , 1999, 12(6): 747-752.
    Citation: Yang Feng, Luo Mingdao, Qu Songsheng. Studies on the Relationship between Structural Parameter F and △fHmΦ of Some Gaseous Compounds[J]. Chinese Journal of Chemical Physics , 1999, 12(6): 747-752.

    Studies on the Relationship between Structural Parameter F and △fHmΦ of Some Gaseous Compounds

    • The structural parameter F is defined as by multiplication of three matrices L. W. X.F=LWX, From the multplication of the matrices we can see that F is the sum of the contributions of each atom in a molecule,F=\sum_i=1^n\left(\delta_i \sum_j=1^r X_j\right)=\sum_i=1^n C_i, \quad \delta_i=\fracZ_in_i^*, \quad X_j=\frac1+\Delta I_jR_j Zi is the number of valence electrons (oxidation number is negative) or the number of bonded electrons (oxidation number is positive) of atoms, ni* is the highest effective main quantum number of atom i, Rj is bond length or the sum of covalent radius of bond j, △Ij is the difference of pauling’s electronegativity of the atoms which are linked up by bond j. The values of F for the molecules of SiHmXn, TiXn, CHmXn (X=F, CI, Br, I) are calculeted. It is satisfactory that the good relationships between F and △fHmΦ of the compounds are obtained obtained:SiHmXn+TiXnfHmΦ= 367.0125 - 37.7598F, R =0.9703, n =48,CHmXn: △fHmΦ= 518.2873 - 23.7316F, R =0.9925, n=44.
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