Potential energy surfaces for OsH2 |
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Authors: | Dingguo Dai K Balasubramanian |
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Institution: | (1) Department of Chemistry, Arizona State University, 85287-1604 Tempe, AZ, USA |
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Abstract: | Summary We compute the potential energy surfaces of 12 electronic states of OsH2 (four quintet, four triplet, and four singlet) arising from5
D ground state of the Os atom as well as triplet and singlet excited states using the complete active space multiconfiguration self-consistent field (CAS-MCSCF) followed by multireference configuration interaction (MRCI) and relativistic CI (RCI) calculation which include up to 430,000 configurations. We find that the5
D ground state of Os atom does not insert into H2 while the excited3
F state of Os does. The3
B
1 ground state of OsH2 (there are two other nearly degenerate states) in the absence of spin-orbit coupling was found to be 22 kcal/mol more stable than Os(5
D)+H2. The spin-orbit mixing of3
B
1,3
B
2,3
A
2, and1
A
1 states was so strong that it induces significant change in bond angles (up to 10°) for OsH2.Dedicated to Prof. Klaus RuedenbergCamille and Henry Dreyfus Teacher-Scholar |
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Keywords: | Potential energy surfaces OsH2 Relativistic effects |
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