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• W2169332511 abstract "The gas phase infrared spectrum (3250–3810cm−1) of the singly hydrated ammonium ion, NH4+(H2O), has been recorded by action spectroscopy of mass selected and isolated ions. The four bands obtained are assigned to N–H stretching modes and to O–H stretching modes. The N–H stretching modes observed are blueshifted with respect to the corresponding modes of the free NH4+ ion, whereas a redshift is observed with respect to the modes of the free NH3 molecule. The O–H stretching modes observed are redshifted when compared to the free H2O molecule. The asymmetric stretching modes give rise to rotationally resolved perpendicular transitions. The K-type equidistant rotational spacings of 11.1(2)cm−1 (NH4+) and 29(3)cm−1 (H2O) deviate systematically from the corresponding values of the free molecules, a fact which is rationalized in terms of a symmetric top analysis. The relative band intensities recorded compare favorably with predictions of high level ab initio calculations, except on the ν3(H2O) band for which the observed value is about 20 times weaker than the calculated one. The ν3(H2O)∕ν1(H2O) intensity ratios from other published action spectra in other cationic complexes vary such that the ν3(H2O) intensities become smaller the stronger the complexes are bound. The recorded ratios vary, in particular, among the data collected from action spectra that were recorded with and without rare gas tagging. The calculated anharmonic coupling constants in NH4+(H2O) further suggest that the coupling of the ν3(H2O) and ν1(H2O) modes to other cluster modes indeed varies by orders of magnitude. These findings together render a picture of a mode specific fragmentation dynamic that modulates band intensities in action spectra with respect to absorption spectra. Additional high level electronic structure calculations at the coupled-cluster singles and doubles with a perturbative treatment of triple excitations [CCSD(T)] level of theory with large basis sets allow for the determination of an accurate binding energy and enthalpy of the NH4+(H2O) cluster. The authors’ extrapolated values at the CCSD(T) complete basis set limit are De [NH4+−(H2O)]=−85.40(±0.24)kJ∕mol and ΔH(298K) [NH4+−(H2O)]=−78.3(±0.3)kJ∕mol (CC2), in which double standard deviations are indicated in parentheses." @default.
• W2169332511 created "2016-06-24" @default.
• W2169332511 creator A5020191336 @default.
• W2169332511 creator A5031286565 @default.
• W2169332511 creator A5064206653 @default.
• W2169332511 creator A5068503645 @default.
• W2169332511 creator A5083839955 @default.
• W2169332511 date "2007-02-20" @default.
• W2169332511 modified "2023-09-25" @default.
• W2169332511 title "Infrared spectrum of NH4+(H2O): Evidence for mode specific fragmentation" @default.
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