____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 21.X.2012 Zbigniew KISIEL ------------------------------------------------------------------------------ PYRIMIDINE ------------------------------------------------------------------------------ parent species Planar calculation will be made from I.a and I.b = I.c - I.a ------------------------------------------------------------------------------ C(4) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 6276.82802000 6067.16590000 3084.44917000 eX, eY, eZ = 0.00019000 0.00018000 0.00017000 IX, IY, IZ = 80.51503138 83.29737695 163.84740910 eIX,eIY,eIZ = 0.00000244 0.00000247 0.00000903 PX, PY, PZ = 83.31487733 80.53253176 -0.01750038 Mass = 80.03744960 The isotopic species: X, Y, Z = 6256.10200000 5957.23100000 3050.84600000 eX, eY, eZ = 0.00400000 0.00400000 0.00800000 IX, IY, IZ = 80.78177194 84.83454897 165.65208634 eIX,eIY,eIZ = 0.00005165 0.00005696 0.00043438 PX, PY, PZ = 84.85243168 80.79965465 -0.01788271 Mass change = 1.00335440 Total mass = 81.04080400 M DM/(M+DM) = 0.99093202 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 80.51503138 83.33237772 <-- Ib recalculated isotopicIX,IY = 80.78177194 84.87031440 <-- Ib recalculated a b PLANAR: 1.18536 +- 0.00017 0.64508 +- 0.00007 +Costain err. 1.18536 +- 0.00128 0.64508 +- 0.00233 a b c NONPLANAR: 1.18434 +- 0.00010 0.64694 +- 0.00027 0.01986*i+- 0.00573 +Costain err. 1.18434 +- 0.00127 0.64694 +- 0.00233 0.01986*i+- 0.07576 R= 1.34937 +- 0.00193 DIX,DIY,DIZ = 0.26674056 1.53717202 1.80467724 DPX,DPY,DPZ = 1.53755435 0.26712289 -0.00038233 IXY,IXZ,IYZ = -2.78234557 -83.33237772 -80.55003215 ------------------------------------------------------------------------------ C(2) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 6276.82802000 6067.16590000 3084.44917000 eX, eY, eZ = 0.00019000 0.00018000 0.00017000 IX, IY, IZ = 80.51503138 83.29737695 163.84740910 eIX,eIY,eIZ = 0.00000244 0.00000247 0.00000903 PX, PY, PZ = 83.31487733 80.53253176 -0.01750038 Mass = 80.03744960 The isotopic species: X, Y, Z = 6152.68400000 6067.55400000 3054.27100000 eX, eY, eZ = 0.00400000 0.00300000 0.02100000 IX, IY, IZ = 82.13960038 83.29204899 165.46632732 eIX,eIY,eIZ = 0.00005340 0.00004118 0.00113768 PX, PY, PZ = 83.30938796 82.15693935 -0.01733898 Mass change = 1.00335440 Total mass = 81.04080400 M DM/(M+DM) = 0.99093202 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 80.51503138 83.33237772 <-- Ib recalculated isotopicIX,IY = 82.13960038 83.32672694 <-- Ib recalculated a b PLANAR: 0.04914*i+- 0.00495 1.27912 +- 0.00026 +Costain err. 0.04914*i+- 0.03093 1.27912 +- 0.00120 a b c NONPLANAR: 0.04801*i+- 0.00249 1.27908 +- 0.00026 0.01289 +- 0.02276 +Costain err. 0.04801*i+- 0.03134 1.27908 +- 0.00120 0.01289 +- 0.11857 R= 1.27824 +- 0.00206 DIX,DIY,DIZ = 1.62456900 -0.00532796 1.61891822 DPX,DPY,DPZ = -0.00548937 1.62440759 0.00016141 IXY,IXZ,IYZ = -2.78234557 -83.33237772 -80.55003215 ------------------------------------------------------------------------------ C(5) ------------------------------------------------------------------------------ The parent species: X, Y, Z = 6276.82802000 6067.16590000 3084.44917000 eX, eY, eZ = 0.00019000 0.00018000 0.00017000 IX, IY, IZ = 80.51503138 83.29737695 163.84740910 eIX,eIY,eIZ = 0.00000244 0.00000247 0.00000903 PX, PY, PZ = 83.31487733 80.53253176 -0.01750038 Mass = 80.03744960 The isotopic species: X, Y, Z = 6132.82000000 6067.37500000 3049.33000000 eX, eY, eZ = 0.00300000 0.00200000 0.03000000 IX, IY, IZ = 82.40564781 83.29450627 165.73444166 eIX,eIY,eIZ = 0.00004031 0.00002746 0.00163053 PX, PY, PZ = 83.31165006 82.42279160 -0.01714379 Mass change = 1.00335440 Total mass = 81.04080400 M DM/(M+DM) = 0.99093202 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 80.51503138 83.33237772 <-- Ib recalculated isotopicIX,IY = 82.40564781 83.32879385 <-- Ib recalculated a b PLANAR: 0.03449*i+- 0.00785 1.38040 +- 0.00040 +Costain err. 0.03449*i+- 0.04419 1.38040 +- 0.00116 a b c NONPLANAR: 0.03231*i+- 0.00408 1.38034 +- 0.00036 0.01919 +- 0.02195 +Costain err. 0.03231*i+- 0.04660 1.38034 +- 0.00114 0.01919 +- 0.08119 R= 1.38009 +- 0.00194 DIX,DIY,DIZ = 1.89061643 -0.00287068 1.88703257 DPX,DPY,DPZ = -0.00322727 1.89025984 0.00035659 IXY,IXZ,IYZ = -2.78234557 -83.33237772 -80.55003215 ------------------------------------------------------------------------------ N ------------------------------------------------------------------------------ The parent species: X, Y, Z = 6276.82802000 6067.16590000 3084.44917000 eX, eY, eZ = 0.00019000 0.00018000 0.00017000 IX, IY, IZ = 80.51503138 83.29737695 163.84740910 eIX,eIY,eIZ = 0.00000244 0.00000247 0.00000903 PX, PY, PZ = 83.31487733 80.53253176 -0.01750038 Mass = 80.03744960 The isotopic species: X, Y, Z = 6253.96200000 5954.15800000 3049.54100000 eX, eY, eZ = 0.00400000 0.00400000 0.00700000 IX, IY, IZ = 80.80941410 84.87833292 165.72297438 eIX,eIY,eIZ = 0.00005169 0.00005702 0.00038041 PX, PY, PZ = 84.89594660 80.82702777 -0.01761368 Mass change = 0.99703330 Total mass = 81.03448290 M DM/(M+DM) = 0.98476599 KRAITCHMAN RESULTS: Modified values used for PLANAR calculation: parent IX,IY = 80.51503138 83.33237772 <-- Ib recalculated isotopicIX,IY = 80.80941410 84.91356028 <-- Ib recalculated a b PLANAR: 1.19911 +- 0.00015 0.68316 +- 0.00007 +Costain err. 1.19911 +- 0.00126 0.68316 +- 0.00220 a b c NONPLANAR: 1.19816 +- 0.00009 0.68483 +- 0.00023 0.01085*i+- 0.00929 +Costain err. 1.19816 +- 0.00125 0.68483 +- 0.00220 0.01085*i+- 0.13860 R= 1.38002 +- 0.00189 DIX,DIY,DIZ = 0.29438272 1.58095597 1.87556528 DPX,DPY,DPZ = 1.58106927 0.29449601 -0.00011329 IXY,IXZ,IYZ = -2.78234557 -83.33237772 -80.55003215 ------------------------------------------------------------------------------