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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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Presentation on theme: "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."— Presentation transcript:

1 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 PC-labt.C......../rannsoknir /HCl-Potentials-061107aka.pxp Agust,heima..../HClnov07-/wavef-X-CCSD-AQZ-061107ak.xls Agust, heima......../HClnov07- /wavef-X-CCSD-AQZ-061107ak.pxp Agust, heima......../HClnov07- /HCl-Potentials-061107aka.pxp

2 Coefficient values ± one standard deviation K1 = -2023.6 ± 74.5 K2 = 44596 ± 114 K3 = 1.8105 ± 0.00489 K4 = 1.2726 ± 0.00095 f(x) = K1+K2*(1-exp(-K3*(x-K4)))^2 CCSD AQZ AB calc. 060207

3 Coefficient values ± one standard deviation K1 = -1562.4 ± 19.9 K2 = 42933 ± 340 K3 = 1.7856 ± 0.00932 K4 = 1.2742 ± 0.000528 We=3069.847 cm-1 Wexe= 54.87598 cm-1

4 PC-labt.C..../rannsoknir/wavef-X-CCSD-AQZ-061107ak.pxp => Coefficient values ± one standard deviation K1 = -1562.4 ± 19.9 K2 = 42933 ± 340 K3 = 1.7856 ± 0.00932 K4 = 1.2742 ± 0.000528 We=3069.847 cm-1 Wexe= 54.87598 cm-1

5 Re1.2742 R01.289413 R11.320754 R21.353506 Agust,heima,....HClnov07-/HCl-Potentials-071107ak.xls: To be compared with exp. Bv = Be –ae(v+1/2) (See H&H or NIST): Rot constCalc.Exp, Be10.59910.593 B010.35110.439 B19.86510.133 B29.3949.825 Summary:

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