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Theoretical investigation of electronic states of SeH and SeH+

✍ Scribed by K. Balasubramanian; M.Z. Liao; Ming Han

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
615 KB
Volume
139
Category
Article
ISSN
0009-2614

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✦ Synopsis

Complete active space MC SCF (CAS SCF) followed by second-order CI calculations are carried out on low-lying states of SeH. Spin-orbit interaction is introduced through a relativistic CI method for the 2113,2, zlI ,,z, zZ &, 3/2 (II) and 5/2 states. Spectroscopic properties of the bound states (R,, T,, w,) are computed and compared with experimental results on the ground state. The calculated dissociation energy for the ground state including spin-orbit effects is 3.18 eV; its spin-orbit splitting constant is calculated to be -1934 cm-'. The 512 and 312 (II) excited states of SeH (yet to be observed) exhibit interesting avoided crossings. Relativistic CI calculations are also carried out on live low-lying electronic states of SeH+. Spectroscopic properties of four bound states of SeH+ are reported.

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