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• W2015091489 endingPage "7610" @default.
• W2015091489 startingPage "7599" @default.
• W2015091489 abstract "In support of mass-selected infrared photodissociation (IRPD) spectroscopy experiments, coupled-cluster methods including all single and double excitations (CCSD) and a perturbative contribution from connected triple excitations [CCSD(T)] have been used to study the V+(H2O) and ArV+(H2O) complexes. Equilibrium geometries, harmonic vibrational frequencies, and dissociation energies were computed for the four lowest-lying quintet states (5A1, 5A2, 5B1, and 5B2), all of which appear within a 6 kcal mol-1 energy range. Moreover, anharmonic vibrational analyses with complete quartic force fields were executed for the 5A1 states of V+(H2O) and ArV+(H2O). Two different basis sets were used: a Wachters+f V[8s6p4d1f] basis with triple-ζ plus polarization (TZP) for O, H, and Ar; and an Ahlrichs QZVPP V[11s6p5d3f2g] and Ar[9s6p4d2f1g] basis with aug-cc-pVQZ for O and H. The ground state is predicted to be 5A1 for V+(H2O), but argon tagging changes the lowest-lying state to 5B1 for ArV+(H2O). Our computations show an opening of 2°−3° in the equilibrium bond angle of H2O due to its interaction with the metal ion. Zero-point vibrational averaging increases the effective bond angle further by 2.0°−2.5°, mostly because of off-axis motion of the heavy vanadium atom rather than changes in the water bending potential. The total theoretical shift in the bond angle of about +4° is significantly less than the widening near 9° deduced from IRPD experiments. The binding energies (D0) for the successive addition of H2O and Ar to the vanadium cation are 36.2 and 9.4 kcal mol-1, respectively." @default.
• W2015091489 created "2016-06-24" @default.
• W2015091489 creator A5025449262 @default.
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• W2015091489 creator A5077917175 @default.
• W2015091489 creator A5085197884 @default.
• W2015091489 date "2007-05-19" @default.
• W2015091489 modified "2023-09-25" @default.
• W2015091489 title "Model Systems for Probing Metal Cation Hydration: The V⁺(H₂O) and ArV⁺(H₂O) Complexes" @default.
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• W2015091489 doi "https://doi.org/10.1021/jp071206q" @default.
• W2015091489 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17511435" @default.
• W2015091489 hasPublicationYear "2007" @default.
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