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• W3136209833 endingPage "124302" @default.
• W3136209833 startingPage "124302" @default.
• W3136209833 abstract "Kinetic energy dependences of the reactions of Ir+ (5F5) with SO2 were studied using a guided ion beam tandem mass spectrometer and theory. The observed cationic products are IrO+, IrS+, and IrSO+, formed in endothermic reactions. Bond dissociation energies (BDEs) of the products are determined by modeling the kinetic energy dependent product cross sections: D0(Ir+–O) = 4.27 ± 0.11 eV, D0(Ir+–S) = 4.03 ± 0.06 eV, and D0(Ir+–SO) ≥ 2.95 ± 0.06 eV. The oxide BDE agrees well with literature values, whereas the two latter results are novel measurements. Quantum mechanical calculations are performed at the B3LYP level of theory using the def2-TZVPPD basis set for all product BDEs with additional calculations for IrS+, IrO2+, and IrSO+ at the coupled cluster with single, double, and perturbative triple excitation levels with def2-QZVPPD and aug-cc-pVXZ (X = T and Q and for IrS+, also X = 5) basis sets and complete basis set extrapolations. These theoretical BDEs agree reasonably well with the experimental values. 1A1 (IrO2+), 5Δ4 (IrS+), and 3A″/1A′ (IrSO+) are found to be the ground states after including empirical spin–orbit corrections. The potential energy surfaces including intermediates and transition states for each reaction are also calculated at the B3LYP/def2-TZVPPD level. The formation of MO+ (M = Re, Os, and Ir) from M+ + SO2 reactions is compared with those from the M+ + O2 and M+ + CO reactions, where interesting trends in cross sections are observed. Overall, these studies suggest that the M+ + O2 reactions had restrictions associated with reactions along A′ and A″ surfaces." @default.
• W3136209833 created "2021-03-29" @default.
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• W3136209833 date "2021-03-28" @default.
• W3136209833 modified "2023-10-09" @default.
• W3136209833 title "Thermochemistry of the Ir+ + SO2 reaction using guided ion beam tandem mass spectrometry and theory" @default.
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• W3136209833 cites W1969694122 @default.
• W3136209833 cites W1973519836 @default.
• W3136209833 cites W1984028404 @default.
• W3136209833 cites W1984599229 @default.
• W3136209833 cites W1985837081 @default.
• W3136209833 cites W1988091937 @default.
• W3136209833 cites W1989634366 @default.
• W3136209833 cites W1994233050 @default.
• W3136209833 cites W1994942593 @default.
• W3136209833 cites W1995420621 @default.
• W3136209833 cites W1996846370 @default.
• W3136209833 cites W1997884803 @default.
• W3136209833 cites W1998112513 @default.
• W3136209833 cites W2009317684 @default.
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• W3136209833 cites W2014240282 @default.
• W3136209833 cites W2014305221 @default.
• W3136209833 cites W2015723183 @default.
• W3136209833 cites W2016482275 @default.
• W3136209833 cites W2019737727 @default.
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• W3136209833 cites W2023513703 @default.
• W3136209833 cites W2031879333 @default.
• W3136209833 cites W2035287960 @default.
• W3136209833 cites W2037867491 @default.
• W3136209833 cites W2038925051 @default.
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• W3136209833 cites W2075434939 @default.
• W3136209833 cites W2078843151 @default.
• W3136209833 cites W2079964163 @default.
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• W3136209833 cites W2085079540 @default.
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• W3136209833 doi "https://doi.org/10.1063/5.0047513" @default.
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