____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 4a.IV.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ glycoaldehyde (H2O)_3 C2H4O2 + 3 x H2O = C2 H10 O5 ------------------------------------------------------------------------------ parent species Planar calculation will be made from I.a and I.b = I.c - I.a ------------------------------------------------------------------------------ O(1) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1947.22001000 1338.57401000 1269.99199000 eX, eY, eZ = 0.00098000 0.00074000 0.00074000 IX, IY, IZ = 259.53873024 377.55029242 397.93873731 eIX,eIY,eIZ = 0.00013062 0.00020872 0.00023187 PX, PY, PZ = 257.97514974 139.96358757 119.57514267 Mass = 114.05282260 The isotopic species: X, Y, Z = 1893.84480000 1323.05480000 1233.47380000 eX, eY, eZ = 0.00160000 0.00140000 0.00120000 IX, IY, IZ = 266.85344485 381.97889377 409.72010018 eIX,eIY,eIZ = 0.00022545 0.00040419 0.00039860 PX, PY, PZ = 262.42277455 147.29732563 119.55611922 Mass change = 2.00424640 Total mass = 116.05706900 M DM/(M+DM) = 1.96963409 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 259.53873024 138.40000707 <-- Ib recalculated isotopicIX,IY = 266.85344485 142.86665532 <-- Ib recalculated a b PLANAR: 1.55071 +- 0.00009 1.89125 +- 0.00003 +Costain err. 1.55071 +- 0.00097 1.89125 +- 0.00079 a b c NONPLANAR: 1.45536 +- 0.00006 1.96655 +- 0.00005 0.11642*i+- 0.00107 +Costain err. 1.45536 +- 0.00103 1.96655 +- 0.00076 0.11642*i+- 0.01293 R= 2.44373 +- 0.00107 DIX,DIY,DIZ = 7.31471461 4.42860135 11.78136286 DPX,DPY,DPZ = 4.44762480 7.33373806 -0.01902345 IXY,IXZ,IYZ = -118.01156218 -138.40000707 -20.38844490 ------------------------------------------------------------------------------ O(2) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1947.22001000 1338.57401000 1269.99199000 eX, eY, eZ = 0.00098000 0.00074000 0.00074000 IX, IY, IZ = 259.53873024 377.55029242 397.93873731 eIX,eIY,eIZ = 0.00013062 0.00020872 0.00023187 PX, PY, PZ = 257.97514974 139.96358757 119.57514267 Mass = 114.05282260 The isotopic species: X, Y, Z = 1931.35690000 1302.22440000 1239.32414000 eX, eY, eZ = 0.00190000 0.00100000 0.00096000 IX, IY, IZ = 261.67043952 388.08903358 407.78597995 eIX,eIY,eIZ = 0.00025742 0.00029802 0.00031588 PX, PY, PZ = 267.10228700 140.68369294 120.98674658 Mass change = 2.00424640 Total mass = 116.05706900 M DM/(M+DM) = 1.96963409 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 259.53873024 138.40000707 <-- Ib recalculated isotopicIX,IY = 261.67043952 146.11554042 <-- Ib recalculated a b PLANAR: 1.99654 +- 0.00006 1.00665 +- 0.00007 +Costain err. 1.99654 +- 0.00075 1.00665 +- 0.00149 a b c NONPLANAR: 2.13511 +- 0.00004 0.60548 +- 0.00013 0.88934 +- 0.00010 +Costain err. 2.13511 +- 0.00070 0.60548 +- 0.00248 0.88934 +- 0.00169 R= 2.39086 +- 0.00109 DIX,DIY,DIZ = 2.13170928 10.53874116 9.84724263 DPX,DPY,DPZ = 9.12713726 0.72010538 1.41160390 IXY,IXZ,IYZ = -118.01156218 -138.40000707 -20.38844490 ------------------------------------------------------------------------------ O(3) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1947.22001000 1338.57401000 1269.99199000 eX, eY, eZ = 0.00098000 0.00074000 0.00074000 IX, IY, IZ = 259.53873024 377.55029242 397.93873731 eIX,eIY,eIZ = 0.00013062 0.00020872 0.00023187 PX, PY, PZ = 257.97514974 139.96358757 119.57514267 Mass = 114.05282260 The isotopic species: X, Y, Z = 1886.65920000 1326.54910000 1246.87760000 eX, eY, eZ = 0.00150000 0.00110000 0.00110000 IX, IY, IZ = 267.86979275 380.97271251 405.31565320 eIX,eIY,eIZ = 0.00021297 0.00031591 0.00035757 PX, PY, PZ = 259.20928647 146.10636672 121.76342603 Mass change = 2.00424640 Total mass = 116.05706900 M DM/(M+DM) = 1.96963409 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 259.53873024 138.40000707 <-- Ib recalculated isotopicIX,IY = 267.86979275 137.44586044 <-- Ib recalculated a b PLANAR: 0.71954*i+- 0.00019 2.06472 +- 0.00003 +Costain err. 0.71954*i+- 0.00209 2.06472 +- 0.00073 a b c NONPLANAR: 0.76458 +- 0.00010 1.67724 +- 0.00004 1.20774 +- 0.00009 +Costain err. 0.76458 +- 0.00196 1.67724 +- 0.00090 1.20774 +- 0.00124 R= 2.20371 +- 0.00118 DIX,DIY,DIZ = 8.33106251 3.42242009 7.37691588 DPX,DPY,DPZ = 1.23413673 6.14277915 2.18828336 IXY,IXZ,IYZ = -118.01156218 -138.40000707 -20.38844490 ------------------------------------------------------------------------------