HCl, X pot.: rv and Bv evaluations: Agust,www,...HClnov07-/HCl-Potentials-061107aka.ppt PC-labt.C..../rannsoknir/wavef-X-CCSD-AQZ-061107ak.xls PC-labt.C..../rannsoknir/wavef-X-CCSD-AQZ-061107ak.pxp.

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HCl, X pot.: rv and Bv evaluations: Agust,www,...HClnov07-/HCl-Potentials aka.ppt PC-labt.C..../rannsoknir/wavef-X-CCSD-AQZ ak.xls PC-labt.C..../rannsoknir/wavef-X-CCSD-AQZ ak.pxp PC-labt.C /rannsoknir /HCl-Potentials aka.pxp Agust,heima..../HClnov07-/wavef-X-CCSD-AQZ ak.xls Agust, heima /HClnov07- /wavef-X-CCSD-AQZ ak.pxp Agust, heima /HClnov07- /HCl-Potentials aka.pxp

Coefficient values ± one standard deviation K1 = ± 74.5 K2 = ± 114 K3 = ± K4 = ± f(x) = K1+K2*(1-exp(-K3*(x-K4)))^2 CCSD AQZ AB calc

Coefficient values ± one standard deviation K1 = ± 19.9 K2 = ± 340 K3 = ± K4 = ± We= cm-1 Wexe= cm-1

PC-labt.C..../rannsoknir/wavef-X-CCSD-AQZ ak.pxp => Coefficient values ± one standard deviation K1 = ± 19.9 K2 = ± 340 K3 = ± K4 = ± We= cm-1 Wexe= cm-1

Re R R R Agust,heima,....HClnov07-/HCl-Potentials ak.xls: To be compared with exp. Bv = Be –ae(v+1/2) (See H&H or NIST): Rot constCalc.Exp, Be B B B Summary: