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An ab initio study of the rotation—vibration energy levels of GeH2 in the ā3B1 state

✍ Scribed by R.A. Phillips; R.J. Buenker; R. Beardsworth; P.R. Bunker; Per Jensen; W.P. Kraemer

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
300 KB
Volume
118
Category
Article
ISSN
0009-2614

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✦ Synopsis

Thirty-live points on the potential energy surlace of the a'B, tlrsl exiled state for the GeH, radical have been calculated usmg the (ab initio) MRD CI technique_ Thirteen parameters in an analytic expression [or the potenttal have been adJusted (by ia:-squarer; optimization) so that the sur1ace fits thee points.. The rotation-vibration energy levels of GeI-I,. GeDz and GeHD have been ~1culate.d using the non-rigid bender Hamihoman. and we demrmine for GeH, that p, =1991 cm-'. VT = 763 cm-', and ~a=2012 cm -'_ The equihbnum structure is found LO be r= =X545 A and == -119.8", and the singlet-triplet splitting is calculated to be 228 kcal/mole (7975 cm-').

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