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agust,www,....October08/HClPot-RyvsV-041108 &

agust,www,....October08/HClPot-RyvsV-041108.ppt & agust,heima,...October08/HCl-Potentials-041108ak.pxp & agust,heima,...October08/FCF-FvsV-041108ak.pxp Agust,heima.../REMPI/HCl/October08/HCl-Potentials-061108.pxp Agust,heima.../REMPI/HCl/October/HCl-pot-061108.xls

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agust,www,....October08/HClPot-RyvsV-041108 &

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  1. agust,www,....October08/HClPot-RyvsV-041108.ppt & agust,heima,...October08/HCl-Potentials-041108ak.pxp & agust,heima,...October08/FCF-FvsV-041108ak.pxp Agust,heima.../REMPI/HCl/October08/HCl-Potentials-061108.pxp Agust,heima.../REMPI/HCl/October/HCl-pot-061108.xls Agust,www.../rempi/hcl/October/HClPot-RyvsV-061108.ppt

  2. Agust,heima.../REMPI/HCl/HCl,agust07-/HCl-Potentials-050907vhwak.pxpAgust,heima.../REMPI/HCl/HCl,agust07-/HCl-Potentials-050907vhwak.pxp Agust,heima.../REMPI/HCl/HCl,agust07-/HCl-pot-040907.xls Agust,www.../rempi/hcl/HCl,agust07-/HCl,V,F,E,X-pot-050907ak.ppt UF=81555.3875+34464.17877*(1-exp(-1.693310523*(rx1a-1.295)))^2 UVb=76155.60325+90698.92178*(1-exp(-0.298186647*(rx1a-2.512)))^2 NB!: this turns out to be wrong Morse potential (see below) UVa=75810.73+11992.04591*(1-exp(-0.96537314*(rx1a-2.512)))^2 UE=82671.21667+7.14e4*(re-1.43387)^2

  3. V´=28 V´=14 V´=11 V´=0 V´=9 U(F) V´=3 U(V) NB!: this turns out to be wrong Morse potential (see below) agust,heima,...October08/HCl-Potentials-041108ak.pxp

  4. => According to the experimental Morse potentials above for the F and the V state and assuming the interaction strength (W12) to increase with increasing vibrational wavefunction overlap integrals, W12 for the interaction, F,v´=0 <-> V,v´ will increase gradually with, say, v´(V) = 8 – 28 ! FCF calculation:

  5. ——> Calculation of Franck-Condon factor <—— v(F) FCF v´(V) FC-factor 0 3 77406.25 3.73888e-06 0 4 78108.60 1.81532e-05 0 5 78800.23 7.22745e-05 0 6 79481.15 0.000245697 0 7 80151.35 0.000733284 0 8 80810.83 0.00196067 0 9 81459.60 0.00476971 0 10 82097.65 0.0106854 0 11 82724.98 0.0222606 0 12 83341.60 0.0434718 0 13 83947.50 0.0801148 0 14 84542.68 0.140125 0 15 85127.14 0.233742 0 16 85700.89 0.373423 0 17 86263.92 0.573477 0 18 86816.24 0.849361 0 19 87357.84 1.2167 0 20 87888.72 1.69009 0 21 88408.88 2.28178 0 22 88918.33 3.00044 0 23 89417.06 3.85005 0 24 89905.07 4.82909 0 25 90382.37 5.93015 0 26 90848.95 7.13995 0 27 91304.82 8.43976 0 28 91749.96 9.80623 The sum of Franck-Condon factors = 50.5187 agust,heima,...October08/FCF-FvsV-041108ak.pxp V´=28 V´=16

  6. V´=16 V´=11 V´=9

  7. Agust,heima.../REMPI/HCl/October08/HCl-Potentials-061108.pxp Morse pot. For V state corrected Agust,heima.../REMPI/HCl/October/HCl-pot-061108.xls Agust,www.../rempi/hcl/October/HClPot-RyvsV-061108.ppt UVb=76155.60325+90698.92178*(1-exp(-0.298186647*(rx1a-2.512)))^2 WRONG! Corrected! UVbb=76155.60325+25910.20228*(1-exp(-0.557896777*(rx1a-2.512)))^2

  8. Agust,heima.../REMPI/HCl/October08/HCl-Potentials-061108a.pxp Morse pot. For V state corrected Agust,heima.../REMPI/HCl/October/HCl-pot-061108.xls Agust,www.../rempi/hcl/October/HClPot-RyvsV-061108.ppt Corrected! UVbb=76155.60325+25910.20228*(1-exp(-0.557896777*(rx1a-2.512)))^2

  9. U(V) calculated by FCF 1 UVbb=76155.60325+25910.20228*(1-exp(-0.557896777*(rx1a-2.512)))^2 => good consistancy

  10. V´=11 V´=10 V´=9 UVbb=76155.60325+25910.20228*(1-exp(-0.557896777*(rx1a-2.512)))^2 i.e. corrected Morse pot.

  11. 1) see: agust,heima.../REMPI/HCl/October/HCl-pot-061108.xls i.e. Assuming W12(v´=10) to be about 500 cm-1 the bold values are derived by proportionality calculations.

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