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

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

230907(AK) <= (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) cm-1

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

According to comparison of AB CCSD(T) calculation and experimental F state (see: 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  ) = = 417 cm -1..which looks promishing! Lets shift the CR-CCSD(T) pot down by the zero point energy:

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

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: