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Ab initio pseudopotential study of the 9Σ− and 7Σ− states of GdO

✍ Scribed by Michael Dolg; Hermann Stoll; Heinzwerner Preuss

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
455 KB
Volume
174
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio SCF and CISD calculations using nonrelativistic and quasirelativistic energy-adjusted pseudopotentials for Cd have been performed for the 'Z-ground state and the 'X-excited state of GdO. At the highest level of approximation the derived theoretical spectroscopic constants for the ground state (R,= 1.822 & 0,=6.17 eV, w,=845 cm-') are in good agreement with corresponding experimental data (R,= 1.8 I2 A, Do= 7.39 eV, w,= 824 cm-'). Relativistic effects lead to a bond length expansion of 0.016 A and a lowering of the dissociation energy of 0.44 eV.

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