____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 4a.IV.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ glycoaldehyde (H2O)_4 C2H4O2 + 4 x H2O = C2 H12 O6 ------------------------------------------------------------------------------ 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 = 1297.80223000 969.15791000 826.20653000 eX, eY, eZ = 0.00072000 0.00053000 0.00046000 IX, IY, IZ = 389.41141972 521.46198642 611.68605010 eIX,eIY,eIZ = 0.00021604 0.00028517 0.00034056 PX, PY, PZ = 371.86830840 239.81774170 149.59367802 Mass = 132.06338720 The isotopic species: X, Y, Z = 1266.39724000 963.95749000 813.72927000 eX, eY, eZ = 0.00082000 0.00082000 0.00055000 IX, IY, IZ = 399.06831201 524.27520315 621.06529473 eIX,eIY,eIZ = 0.00025840 0.00044598 0.00041978 PX, PY, PZ = 373.13609293 247.92920179 151.13911022 Mass change = 2.00424640 Total mass = 134.06763360 M DM/(M+DM) = 1.97428388 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 389.41141972 222.27463038 <-- Ib recalculated isotopicIX,IY = 399.06831201 221.99698272 <-- Ib recalculated a b PLANAR: 0.38569*i+- 0.00044 2.21347 +- 0.00004 +Costain err. 0.38569*i+- 0.00391 2.21347 +- 0.00068 a b c NONPLANAR: 0.77364 +- 0.00013 2.01915 +- 0.00005 0.92629 +- 0.00012 +Costain err. 0.77364 +- 0.00194 2.01915 +- 0.00074 0.92629 +- 0.00162 R= 2.35234 +- 0.00111 DIX,DIY,DIZ = 9.65689229 2.81321674 9.37924463 DPX,DPY,DPZ = 1.26778454 8.11146009 1.54543220 IXY,IXZ,IYZ = -132.05056670 -222.27463038 -90.22406368 ------------------------------------------------------------------------------ O(2) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1297.80223000 969.15791000 826.20653000 eX, eY, eZ = 0.00072000 0.00053000 0.00046000 IX, IY, IZ = 389.41141972 521.46198642 611.68605010 eIX,eIY,eIZ = 0.00021604 0.00028517 0.00034056 PX, PY, PZ = 371.86830840 239.81774170 149.59367802 Mass = 132.06338720 The isotopic species: X, Y, Z = 1294.11140000 938.59288000 802.63307000 eX, eY, eZ = 0.00100000 0.00066000 0.00077000 IX, IY, IZ = 390.52202840 538.44325870 629.65136597 eIX,eIY,eIZ = 0.00030177 0.00037862 0.00060405 PX, PY, PZ = 388.78629814 240.86506783 149.65696056 Mass change = 2.00424640 Total mass = 134.06763360 M DM/(M+DM) = 1.97428388 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 389.41141972 222.27463038 <-- Ib recalculated isotopicIX,IY = 390.52202840 239.12933758 <-- Ib recalculated a b PLANAR: 2.93153 +- 0.00007 0.71120 +- 0.00012 +Costain err. 2.93153 +- 0.00052 0.71120 +- 0.00211 a b c NONPLANAR: 2.91527 +- 0.00004 0.77332 +- 0.00017 0.18680 +- 0.00068 +Costain err. 2.91527 +- 0.00052 0.77332 +- 0.00195 0.18680 +- 0.00806 R= 3.02187 +- 0.00086 DIX,DIY,DIZ = 1.11060868 16.98127228 17.96531588 DPX,DPY,DPZ = 16.91798974 1.04732613 0.06328254 IXY,IXZ,IYZ = -132.05056670 -222.27463038 -90.22406368 ------------------------------------------------------------------------------ O(3) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1297.80223000 969.15791000 826.20653000 eX, eY, eZ = 0.00072000 0.00053000 0.00046000 IX, IY, IZ = 389.41141972 521.46198642 611.68605010 eIX,eIY,eIZ = 0.00021604 0.00028517 0.00034056 PX, PY, PZ = 371.86830840 239.81774170 149.59367802 Mass = 132.06338720 The isotopic species: X, Y, Z = 1279.65321000 957.52900000 814.88756000 eX, eY, eZ = 0.00091000 0.00087000 0.00051000 IX, IY, IZ = 394.93435014 527.79498992 620.18250579 eIX,eIY,eIZ = 0.00028085 0.00047955 0.00038814 PX, PY, PZ = 376.52157278 243.66093301 151.27341713 Mass change = 2.00424640 Total mass = 134.06763360 M DM/(M+DM) = 1.97428388 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 389.41141972 222.27463038 <-- Ib recalculated isotopicIX,IY = 394.93435014 225.24815565 <-- Ib recalculated a b PLANAR: 1.24736 +- 0.00013 1.65761 +- 0.00005 +Costain err. 1.24736 +- 0.00121 1.65761 +- 0.00091 a b c NONPLANAR: 1.50700 +- 0.00007 1.40631 +- 0.00008 0.95164 +- 0.00012 +Costain err. 1.50700 +- 0.00100 1.40631 +- 0.00107 0.95164 +- 0.00158 R= 2.27032 +- 0.00115 DIX,DIY,DIZ = 5.52293042 6.33300350 8.49645570 DPX,DPY,DPZ = 4.65326439 3.84319131 1.67973911 IXY,IXZ,IYZ = -132.05056670 -222.27463038 -90.22406368 ------------------------------------------------------------------------------ O(4) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 1297.80223000 969.15791000 826.20653000 eX, eY, eZ = 0.00072000 0.00053000 0.00046000 IX, IY, IZ = 389.41141972 521.46198642 611.68605010 eIX,eIY,eIZ = 0.00021604 0.00028517 0.00034056 PX, PY, PZ = 371.86830840 239.81774170 149.59367802 Mass = 132.06338720 The isotopic species: X, Y, Z = 1251.59498000 964.71969000 810.22391000 eX, eY, eZ = 0.00073000 0.00064000 0.00049000 IX, IY, IZ = 403.78798012 523.86098692 623.75227719 eIX,eIY,eIZ = 0.00023551 0.00034753 0.00037723 PX, PY, PZ = 371.91264200 251.83963520 151.94834492 Mass change = 2.00424640 Total mass = 134.06763360 M DM/(M+DM) = 1.97428388 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 389.41141972 222.27463038 <-- Ib recalculated isotopicIX,IY = 403.78798012 219.96429708 <-- Ib recalculated a b PLANAR: 1.12733*i+- 0.00015 2.71709 +- 0.00003 +Costain err. 1.12733*i+- 0.00134 2.71709 +- 0.00055 a b c NONPLANAR: 0.14211 +- 0.00060 2.43563 +- 0.00004 1.16269 +- 0.00009 +Costain err. 0.14211 +- 0.01057 2.43563 +- 0.00062 1.16269 +- 0.00129 R= 2.70266 +- 0.00096 DIX,DIY,DIZ = 14.37656040 2.39900050 12.06622710 DPX,DPY,DPZ = 0.04433360 12.02189350 2.35466690 IXY,IXZ,IYZ = -132.05056670 -222.27463038 -90.22406368 ------------------------------------------------------------------------------