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HCl, potentials: Agust,heima,...REMPI/HCl/HCl,agust07-/HClpotXF-170907ej-230907ak.xls PowerPoint Presentation
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slide1

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

slide2

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

slide3

NB!: calc. potentials have been lowered

by the zero point energy of the

ground state:

AB, CCSD(T)

040907

3150 cm-1

F, exp.

slide4

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:

slide5

HCl-Potentials-230907vhwak.pxp:

AB, CCSD(T)

040907

EJ,

CR-CCSD(T)calc. Pot. Has been shifted down

By 1482.2685

F, exp.

slide6

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