Spectroscopy of YO from first principles

23 Feb 2020 Smirnov Alexander N. Solomonik Victor G. Yurchenko Sergei N. Tennyson Jonathan

We report an ab initio study on the spectroscopy of the open-shell diatomic molecule yttrium oxide, YO. The study considers the six lowest doublet states, $X\,{}^{2}\Sigma^{+}$, $A\,{}^{2}\Pi$, $C\,{}^{2}\Pi$, $A'\,{}^{2}\Delta$, $B\,{}^{2}\Sigma^{+}$, $D\,{}^{2}\Sigma^{+}$ and a few higher-lying quartet states using high levels of electronic structure theory and accurate nuclear motion calculations... (read more)

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  • CHEMICAL PHYSICS
  • SOLAR AND STELLAR ASTROPHYSICS