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HCl, X pot., rv and Bv evaluations PC-labt.C,....rannsoknir/HCl-Potentials-071107aka.pxp PC-labt.C,....rannsoknir/HCl-Potentials-071107aka.ppt PC-labt.C,....rannsoknir/HCl-Potentials-071107aka.xls.

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Presentation on theme: "HCl, X pot., rv and Bv evaluations PC-labt.C,....rannsoknir/HCl-Potentials-071107aka.pxp PC-labt.C,....rannsoknir/HCl-Potentials-071107aka.ppt PC-labt.C,....rannsoknir/HCl-Potentials-071107aka.xls."— Presentation transcript:

1 HCl, X pot., rv and Bv evaluations PC-labt.C,....rannsoknir/HCl-Potentials-071107aka.pxp PC-labt.C,....rannsoknir/HCl-Potentials-071107aka.ppt PC-labt.C,....rannsoknir/HCl-Potentials-071107aka.xls PC-labt.C,....rannsoknir/wavef-X-CCSD-AQZ-071107ak.pxp Agust,heima,....HClnov07-/HCl-Potentials-071107aka.pxp Agust,www,.... HClnov07-/HCl-Potentials-071107aka.ppt Agust,heima,.... HClnov07-/excel files/HCl-Potentials-071107aka.xls Agust,heima,.... HClnov07-/wavef-X-CCSD-AQZ-071107ak.pxp

2 Coefficient values ± one standard deviation K1 = -1514.3 ± 7.77 K2 = 41498 ± 372 K3 = 1.8052 ± 0.00932 K4 = 1.2734 ± 0.000289 PC-labt.C,....HClnov07-/HCl-Potentials-071107ak.pxp

3 PC-labt.C,....rannsoknir/wavef-X-CCSD-AQZ-071107ak.pxp Coefficient values ± one standard deviation K1 = -1514.3 ± 7.77 K2 = 41498 ± 372 K3 = 1.8052 ± 0.00932 K4 = 1.2734 ± 0.000289

4 B´sCalc, U(r)<20000 cm-1 Calc U(r) <10000 cm-1 exp Be10.59910.61310.593 B010.35210.35910.439 B19.8659.864710.133 B29.3949.38419.825 Re / A1.27421.27341.274552 R0 / A1.2894131.288879 R1 / A1.3207541.320797 R2 / A1.3535061.354196

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