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

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) 1  pot. is 3150 cm -1 higher in energy compard to the exp. ERGO T e (CR-CCSD(T); 1  ) – T e (F 1  ) = 3150-2733= 417 cm -1..which looks promishing! Lets shift the CR-CCSD(T) pot down by the zero point energy:

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

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