HCl, d 3  1 PC(AK)/C:,.....HCl-Triplet states-270108ak.ppt Agust,heima,...HCl-Potentials-270108ak.pxp Agust, heima,...HCl-Triplet states.xls PC(AK)/C:,.....Experiment-250108ej.pxp.

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Presentation transcript:

HCl, d 3  1 PC(AK)/C:,.....HCl-Triplet states ak.ppt Agust,heima,...HCl-Potentials ak.pxp Agust, heima,...HCl-Triplet states.xls PC(AK)/C:,.....Experiment ej.pxp 1)Morse potential for exp pot. 2)Comparison of exp and Calc. (EJ) pot.

Coefficient values ± one standard deviation a = 2767 ± Nan b = ± Nan We = 2767 cm-1 Wexe = 126.2/2 = 63.1 cm-1 DG V+1

Coefficient values ± one standard deviation a = ± Inf = Be1 b = ± Inf Bv V+1/2

Bv Coefficient values ± one standard deviation a = 10.4 ± = Be2 b = ± = -alfae V+1/2

HCl, d statecm-1ref: nju0(v=0) Green, page 343 we2767agust,heima,...HCl-Triplet states.pxp wexe63.1agust,heima,...HCl-Triplet states.pxp De we*we/(4*wexe) B09.664Green, ca page 313 B18.829Green, ca page 314 B27.23Green, ca page 314 h6.6262E-27erg s c cm s-1 NA6.0221E+23mol-1 m0.9796g mol-1 Be cm-1 Be cm-1 re A T cm-1 beta A-1 Dnjuv+1 nju(0) cm-1 nju(1) nju(2) Ud(r) = (1-exp( *(r )))**2

d 3  1 f 3  2 F 1  2 C1C1

Red dots: calc. EJ Blue = Morse fits Black = exp. f3  2 (Morse) Green: exp. 3  1 (Morse)