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HCl, potentials: Agust,heima,...REMPI/HCl/HCl,agust07-/HClpotXF-170907ej-230907ak.xls

HCl, potentials: Agust,heima,...REMPI/HCl/HCl,agust07-/HClpotXF-170907ej-230907ak.xls Agust,heima,...REMPI/HCl/HCl,agust07-/HClpotXF-170907ej-230907ak.pxp Agust,www,...rempi/hcll/HCl,agust07-/HClpotXF-170907ej-230907ak.pxp Also:

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HCl, potentials: Agust,heima,...REMPI/HCl/HCl,agust07-/HClpotXF-170907ej-230907ak.xls

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  1. HCl, potentials: Agust,heima,...REMPI/HCl/HCl,agust07-/HClpotXF-170907ej-230907ak.xls Agust,heima,...REMPI/HCl/HCl,agust07-/HClpotXF-170907ej-230907ak.pxp Agust,www,...rempi/hcll/HCl,agust07-/HClpotXF-170907ej-230907ak.pxp Also: Agust,heima,...REMPI/HCl/HCl,agust07- /HCl-Potentials-230907vhwak.pxp

  2. 230907(AK) <= 170907(EJ) HCl; First excited 1D state: NB!: potentials have not been lowered by the zero point energy of the ground state AB, CCSD(T) EJ, CR-CCSD(T) 2733.23 cm-1

  3. NB!: calc. potentials have been lowered by the zero point energy of the ground state: AB, CCSD(T) 040907 3150 cm-1 F, exp.

  4. According to comparison of AB CCSD(T) calculation and experimental F state (see: http://www.hi.is/~agust/rannsoknir/rempi/hcl/HCl,agust07-/HCl-exp%20vs%20calc%20pot-060907aakab.ppt#258,3,Slide 3 And also abowe) The calculated CCSD(T) 1D pot. is 3150 cm-1 higher in energy compard to the exp. ERGO Te(CR-CCSD(T); 1D) – Te(F1D) = 3150-2733= 417 cm-1 ..which looks promishing! Lets shift the CR-CCSD(T) pot down by the zero point energy:

  5. HCl-Potentials-230907vhwak.pxp: AB, CCSD(T) 040907 EJ, CR-CCSD(T)calc. Pot. Has been shifted down By 1482.2685 F, exp.

  6. It looks as if the freq. (we) of the CR-CCSD(T);EJ potential is larger than that for The exp. F1D: Morse potential fit is needed in ordr to find out: http://www.hi.is/~agust/rannsoknir/fitting.doc

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