____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 4a.IV.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ CF3CCl3 = 113a, r(Cl-Cl) evaluation by 37Cl substitution of 3x35Cl species ------------------------------------------------------------------------------ parent = 3x35Cl ------------------------------------------------------------------------------ 37Cl1 = off axis 37Cl substitution in 3x35Cl ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1111.46770600 1111.46770600 1326.24000000 eX, eY, eZ = 0.00001600 0.00001600 0.15000000 IX, IY, IZ = 454.69518023 454.69518023 381.06150388 eIX,eIY,eIZ = 0.00000655 0.00000655 0.04309870 Mass = 185.90176764 The isotopic species: X, Y, Z = 1093.81166600 1106.66236900 1307.88650000 eX, eY, eZ = 0.00003300 0.00003500 0.00350000 IX, IY, IZ = 462.03475846 456.66955257 386.40891920 eIX,eIY,eIZ = 0.00001394 0.00001444 0.00103406 Mass change = 1.99704990 Total mass = 187.89881754 M DM/(M+DM) = 1.97582460 KRAITCHMAN RESULTS: a b SYMMETRIC: 0.96253 +- 0.00000 1.66980 +- 0.00000 +Costain err. 0.96253 +- 0.00156 1.66980 +- 0.00090 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------