____________________________________________________________________________ | | | 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 35Cl substitution of 3x37Cl species ------------------------------------------------------------------------------ parent = 3x37Cl ------------------------------------------------------------------------------ 35Cl1 = off axis 35Cl substitution in 3x37Cl ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1078.89103400 1078.89103400 1270.59000000 eX, eY, eZ = 0.00004100 0.00004100 0.00000000 IX, IY, IZ = 468.42451459 468.42451459 397.75144531 eIX,eIY,eIZ = 0.00001780 0.00001780 0.00000000 Mass = 191.89291737 The isotopic species: X, Y, Z = 1096.16428100 1082.64057200 1289.25700000 eX, eY, eZ = 0.00009000 0.00009000 0.01000000 IX, IY, IZ = 461.04312799 466.80220746 391.99244906 eIX,eIY,eIZ = 0.00003785 0.00003881 0.00304045 Mass change = -1.99704990 Total mass = 189.89586747 M DM/(M+DM) = -2.01805198 KRAITCHMAN RESULTS: a b SYMMETRIC: 0.93242 +- 0.00001 1.66981 +- 0.00000 +Costain err. 0.93242 +- 0.00161 1.66981 +- 0.00090 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------