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A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH[sub 2](X [sup 1]Σ[sub g][sup +])

✍ Scribed by Li, Hui; Xie, Daiqian; Guo, Hua


Book ID
115490426
Publisher
American Institute of Physics
Year
2005
Tongue
English
Weight
386 KB
Volume
122
Category
Article
ISSN
0021-9606

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An ab initio SCF MOLCAO calculation ofthe potential energy surface (PES) of'% COs with aHuzinaga-Dunning ( lOs6p2d) / 4s3p2d basis set is presented. A PES up to zz 10000 cm-' has been fitted by the fourth-order polynomial with analogous fitting of the components of the dipole moment by third-order p