Abstract
Geometry optimization and harmonic vibrational analysis for the three isomers of SiNO were carried out at three levels of ab initio SCF calculations (ROHF, UHF and MCSCF) with 6-31G, 6-31G* and TZP basis sets using the GAMESS program (NDSU version). With d functions, each of the isomers, SiNO, OSiN and SiON, has a linear conformation with a 2Π ground state in all three levels of theory. The isomers SiNO and OSiN are found to be close in energy, while SiON, lying higher in energy, seems to be an unstable complex. To examine the possibility of the optical detection of SiNO isomers, the potential energy surfaces were calculated with CI/TZP by using our MOLYX-QDCI program. The nature of chemical bonds in the SiNO isomers and the possibility of any of the isomers being the new radical recently detected in space are discussed.
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