HCl, Morse pot fit to calc. F state (CCSD & CCSD(T); AB calc, 4.9.07): Agust,heima,.../REMPI/HCl/HCl,agust07-/HCl-Morse fit-F-070907ak.pxp & Agust,www,.../rempi/hcl/HCl,agust07-/HCl-Morse.

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HCl, Morse pot fit to calc. F state (CCSD & CCSD(T); AB calc, ): Agust,heima,.../REMPI/HCl/HCl,agust07-/HCl-Morse fit-F ak.pxp & Agust,www,.../rempi/hcl/HCl,agust07-/HCl-Morse fit-F ak.ppt Fitting was performed in IGOR according to procedure:

r U calc (CCSD) 1) 1) AB´s calc, ; F 1  state Red dots: Calc. FuncFit Fit W_coef wave26 /X=wave29 /D Fit converged properly fit_wave26= Fit(W_coef,x) W_coef={84242,37086,1.7202,1.3158} V_chisq= ; V_npnts= 41; V_numNaNs= 0; V_numINFs= 0; W_sigma={38.3,274,0.0112, } Coefficient values ± one standard deviation C1 = ± 38.3 C2 = ± 274 C3 = ± C4 = ± Red curve: Morse fit

U Morse (F;CCSD) = (1-exp( (r )))**2 i.e: Fit: T0 = ± 38.3 cm-1 De = ± 274 cm-1  = ± A-1 re= ± A From exp 1) : T0= cm-1 De= cm-1  = A-1 re= A 1) see: agust,heima,.../HCl-pot xls

=> we and wexe can be derived from  = we SQRT(  HCl /De) & De = (we)**2/(4*wexe) i.e. we =  /( *SQRT(  HCl /De)) we =1.7202/( *Sqrt(0, /37086)) we = cm-1 wexe=(we**2)/(4*De) wexe=( **2/(4*37086) wexe= cm-1 i.e: Fit: we = cm-1 wexe = cm-1 Exp. 1) : ) see: agust,heima,.../HCl-pot xls

Range: A: FuncFit Fit W_coef wave2 /X=wave1 /D Fit converged properly fit_wave2= Fit(W_coef,x) W_coef={84303,32945,1.8274,1.3099} V_chisq= 10850; V_npnts= 24; V_numNaNs= 0; V_numINFs= 0; W_sigma={6.77,285, ,0.0003} Coefficient values ± one standard deviation C1 = ± 6.77 C2 = ± 285 C3 = ± C4 = ±

2) Fit, range: 1-2.3Fit range Exp. 1) T ± ± De37086 ± ±  ± ± re ± ± we wexe Summary: 1) see: agust,heima,.../HCl-pot xls 2) U M (r) = T0 + De (1-exp(-b(r-re)))**2 HCl, Morse pot. fit to calc. F state (CCSD; AB calc, ): & comparison with experimental data:

2) Fit, range: 1-2.5Fit, range: Exp. 1) T ± ± De37504 ± ±  ± ± re ± ± we wexe Summary: HCl, Morse pot. fit to calc. F state (CCSD(T); AB calc, ): & comparison with experimental data: 1) see: agust,heima,.../HCl-pot xls 2) U M (r) = T0 + De (1-exp(-b(r-re)))**2

Conclusion: CCSD and CCSD(T) calculations predict the shape and vibrational quantum levels of the F 1  state resonably well, wherease absolute energy prediction is not equally good.