1 / 8

HCl, Morse pot fit to calc. F state (CCSD & CCSD(T); AB calc, 4.9.07):

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 fit-F-070907ak.ppt Fitting was performed in IGOR according to procedure:

quinlan-kennedy
Download Presentation

HCl, Morse pot fit to calc. F state (CCSD & CCSD(T); AB calc, 4.9.07):

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. 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 fit-F-070907ak.ppt Fitting was performed in IGOR according to procedure: http://www.hi.is/~agust/rannsoknir/fitting.doc

  2. r Ucalc(CCSD) 1) 1 103918 1.04 97888.7 1.08 93327.7 1.12 89955.7 1.16 87545.7 1.18 86642.7 1.2 85914.7 1.22 85343.7 1.24 84912.7 1.26 84609.7 1.28 84418.7 1.3 84330.7 1.32 84333.7 1.34 84417.7 1.36 84574.7 1.38 84795.7 1.4 85074.7 1.44 85780.7 1.48 86644.7 1.5 87124.7 1.54 88159.7 1.58 89271.7 1.62 90439.7 1.66 91643.7 1.7 92869.7 1.74 94105.7 1.78 95342.7 1.8 95958.7 1.84 97182.7 1.88 98389.7 1.92 99572.7 1.96 100728 2 101853 2.04 102945 2.08 104004 2.12 105029 2.14 105529 2.18 106504 2.22 107447 2.26 108358 2.3 109239 Red curve: Morse fit 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= 837899; V_npnts= 41; V_numNaNs= 0; V_numINFs= 0; W_sigma={38.3,274,0.0112,0.000917} Coefficient values ± one standard deviation C1 = 84242 ± 38.3 C2 = 37086 ± 274 C3 = 1.7202 ± 0.0112 C4 = 1.3158 ± 0.000917 1) AB´s calc, 4.9.07; F1D state

  3. UMorse(F;CCSD) = 84242 + 37086 (1-exp(-1.7202(r-1.3158)))**2 i.e: Fit: T0 = 84242 ± 38.3 cm-1 De = 37086 ± 274 cm-1 b = 1.7202 ± 0.0112 A-1 re= 1.3158 ± 0.000917 A From exp 1) : T0= 81555.38 cm-1 De=34464.18 cm-1 b=1.69331 A-1 re= 1.295 A 1) see: agust,heima,.../HCl-pot-040907.xls

  4. => we and wexe can be derived from b = 0.12177 we SQRT(mHCl/De) & De = (we)**2/(4*wexe) i.e. we = b/(0.12177*SQRT(mHCl/De)) we =1.7202/(0.12177*Sqrt(0,9795925068/37086))we = 2748.65927 cm-1 wexe=(we**2)/(4*De) wexe=(2748.65927**2/(4*37086)wexe= 50.9298 cm-1 i.e: Fit: we = 2748.65927 cm-1 wexe = 50.9298 cm-1 Exp. 1) : 2608.3 49.35 1) see: agust,heima,.../HCl-pot-040907.xls

  5. Range: 1.08-1.74 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={6.77,285,0.00944,0.0003} Coefficient values ± one standard deviation C1 = 84303 ± 6.77 C2 = 32945 ± 285 C3 = 1.8274 ± 0.00944 C4 = 1.3099 ± 0.0003

  6. Summary: HCl, Morse pot. fit to calc. F state (CCSD; AB calc, 4.9.07): & comparison with experimental data: 1) see: agust,heima,.../HCl-pot-040907.xls 2) UM(r) = T0 + De (1-exp(-b(r-re)))**2

  7. Summary: HCl, Morse pot. fit to calc. F state (CCSD(T); AB calc, 4.9.07): & comparison with experimental data: 1) see: agust,heima,.../HCl-pot-040907.xls 2) UM(r) = T0 + De (1-exp(-b(r-re)))**2

  8. Conclusion: • CCSD and CCSD(T) calculations predict the shape and vibrational quantum levels • of the F1D state resonably well, wherease absolute energy prediction is not • equally good.

More Related