ExoMol line lists - XLVI. Empirical rovibronic spectra of silicon mononitrate (SiN) covering the six lowest electronic states and four isotopologues

초록

Silicon mononitride ((SiN)-Si-28-N-14, (SiN)-Si-29-N-14, (SiN)-Si-30-N-1-N-4, (SiN)-Si-28-N-15) line lists covering infrared, visible, and ultraviolet regions are presented. The SiNful line lists produced by ExoMol include rovibronic transitions between six electronic states: X (2)Sigma(+), A (2)Pi, B (2)Sigma(+), D (2)Delta, a (4)Sigma(+), b (4)Pi. The ab initio potential energy and coupling curves, computed at the multireference configuration interaction (MRCI/aug-cc-pVQZ) level of theory, are refined for the observed states by fitting their analytical representations to 1052 experimentally derived SiN energy levels determined from rovibronic bands belonging to the X-X, A-X, and B-X electronic systems through the MARVEL procedure. The SiNful line lists are compared to previously observed spectra, recorded and calculated lifetimes, and previously calculated partition functions. SiNful is available via the www.exomol.com database.

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