The predicted spectrum of FeOH in its Renner-degenerate and electronic states

Large amplitude bending motion in CsOH, studied through ab initio-based three-dimensional potential energy functions

“…In our previous studies [21,22,29] analogous to the present one, we have seen that for molecules such as CsOH, we can simulate realistic spectra at low temperatures, where only a limited range of J-(or N-) states are populated. At higher temperatures, levels will be populated whose J or N values are so high that we cannot practically calculate the corresponding energies.…”

“…For example, we found in Ref. [29] that the rotational spectrum at low absolute temperatures is indistinguishable from that of a linear molecule. As already mentioned, CsOH is not a quasi-linear molecule in the Yamada-Winnewisser [27] sense, and its energy level pattern is relatively close to that of a 'standard' linear molecule.…”

Collisions of FeO+ with H2 and He in a Cryogenic Ion Trap

“…[44][45][46] In addition to the neutral speciesF eO, FeOH,a nd FeOH 2 ,a lso their ions may be found in many inter-and circumstellar regions due to their low ionization energies (Fe:7 .90eV, FeO: 8.56 eV,F eOH:7 .43 eV). [44][45][46] In addition to the neutral speciesF eO, FeOH,a nd FeOH 2 ,a lso their ions may be found in many inter-and circumstellar regions due to their low ionization energies (Fe:7 .90eV, FeO: 8.56 eV,F eOH:7 .43 eV).…”

“…Althoughi ron has ah igh cosmica bundance,o nly af ew gasphase molecules containing Fe have been detected so far. [44][45][46] In addition to the neutral speciesF eO, FeOH,a nd FeOH 2 ,a lso their ions may be found in many inter-and circumstellar regions due to their low ionization energies (Fe:7 .90eV, FeO: 8.56 eV,F eOH:7 .43 eV). Iron-containing molecules are not only of astrophysicali nterest, but also play an important role in combustion.…”

Ro-vibrational properties of FeCO in the X̃3Σ- and Hirano1, Nagashima2 2015Journal of Molecular SpectroscopySelf Cite19020View full textAdd to dashboardCite

“…[1] is that the Fe-C bond ofX 3 R À FeCO is a coordinate-covalent bond, whereas inã 5 R À FeCO, this bond is ionic. Just like the ionic first-row-transition-metal-containing triatomic molecules FeNC [26], FeCN [27], CoCN [28,29], NiCN [30,31], and FeOH [32,33], which we have studied previously by ab initio methods, FeCO in theX andã states exhibits large-amplitude bending motion.…”