Reactivity of Co+(3F,5F), Ni+(2D,4F), and Cu+(1S,3D): Reaction of Co+, Ni+, and Cu+ with Water

Irigoras, Arantxa; Elizalde, Oihana; Silanes, Iñaki; Fowler, and Joseph E.; Ugalde, Jesús M.

doi:10.1021/ja991657r

Cited by 116 publications

(108 citation statements)

References 45 publications

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“…This basis set has been claimed to be accurate for transition metals. 30 Quantum diffusion Monte Carlo ͑DMC͒ calculations were performed at the previously optimized geometries. For the DMC calculations, the trial wave functions used in this work are written as a product of a Slater determinant and a recently developed Jastrow factor, 31 which is the sum of homogeneous, isotropic electron-electron terms u, isotropic electron-nucleus terms centered on the nuclei, and isotropic electron-electron-nucleus terms f, also centered on the nuclei.…”

Section: Methodsmentioning

confidence: 99%

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Matxain

Rezabal

López

et al. 2008

The Journal of Chemical Physics

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A large set of electronic states of scandium dimer has been calculated using high-level theoretical methods such as quantum diffusion Monte Carlo ͑DMC͒, complete active space perturbation theory as implemented in GAMESS-US, coupled-cluster singles, doubles, and triples, and density functional theory ͑DFT͒. The 3 ⌺ u and 5 ⌺ u states are calculated to be close in energy in all cases, but whereas DFT predicts the 5 ⌺ u state to be the ground state by 0.08 eV, DMC and CASPT2 calculations predict the 3 ⌺ u to be more stable by 0.17 and 0.16 eV, respectively. The experimental data available are in agreement with the calculated frequencies and dissociation energies of both states, and therefore we conclude that the correct ground state of scandium dimer is the 3 ⌺ u state, which breaks with the assumption of a 5 ⌺ u ground state for scandium dimer, believed throughout the past decades.

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Section: Methodsmentioning

confidence: 99%

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Matxain

Rezabal

López

et al. 2008

The Journal of Chemical Physics

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“…This basis set is large enough and therefore it is expected to yield negligible basis set superposition error (BSSE) corrections. Thus, Irigoras et al [9] found that the BSSE corrections were indeed negligible for the related [H 2 ,Ni,O]…”

Section: Methodsmentioning

confidence: 99%

Quantum Chemical Study of the Reaction between Ni⁺ and H₂S

2010

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The reaction between the Ni(+) cation and H(2)S is studied by considering both the doublet ground state and the lowest-lying quartet state. For the doublet state the reaction is endothermic, whereas it is exothermic for the quartet state. Both CCSD(T)//B3LYP and B3LYP levels of theory, combined with the triple-zeta quality TZVP++G(3df,2p), predict that there are three spin crossings along the characterized reaction path. The first one is located after the first transition state, and the second and third ones before and after the second transition state. On the quartet potential energy surface, both transition states are close in energy to the reactants, while on the doublet surface both lie quite higher in energy. The doublet and quartet states of the HNiSH(+) four-membered intermediate lie very close in energy and their corresponding electronic configurations are connected by a single electron flip. This suggests that the -SH ligand would not prevent a facile intersystem crossing at this intermediate molecule, in contrast to the larger protection provided by the more electronegative -OH ligand.

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“…Broad-band photolysis with a high-pressure mercury arc lamp yields the bare oxide VO [21]. The potential energy surfaces of water activation by first-row transition metal ions were calculated in a series of papers by Ugalde and coworkers [22][23][24][25][26], showing that the case of Fe + is a typical example of two-state-reactivity [27]. For V + , elimination of H 2 involves a curve crossing from the quintet to the triplet surface [24].…”

Section: Introductionmentioning

confidence: 99%

Photodissociation and photochemistry of V+(H2O)n, n = 1–4, in the 360–680 nm region

Scharfschwerdt

Linde

Balaj

et al. 2012

Low Temperature Physics

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The photodissociation and photochemistry of V + (H 2 O) n , n = 1-4, was studied in the 360-680 nm region in a Fourier transform ion cyclotron resonance mass spectrometer. The light of a high pressure mercury arc lamp was filtered with band pass filters, with center wavelengths from 360 to 680 nm in steps of 20 nm. The bandwidth of the filters, defined as full width at half maximum, was 10 nm. Photodissociation channels are loss of water molecules, as well as loss of atomic or molecular hydrogen, which may be accompanied by loss of water molecules. The most intense absorptions are red shifted with increasing hydration. Theoretical spectra are calculated with time dependent density functional theory. Calculations reproduce all features of the experimental spectra, including the red shift with increasing hydration shell and the overall pattern of strong and weak absorptions.

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Reactivity of Co⁺(³F,⁵F), Ni⁺(²D,⁴F), and Cu⁺(¹S,³D): Reaction of Co⁺, Ni⁺, and Cu⁺ with Water

Cited by 116 publications

References 45 publications

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Quantum Chemical Study of the Reaction between Ni⁺ and H₂S

Photodissociation and photochemistry of V+(H2O)n, n = 1–4, in the 360–680 nm region

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Reactivity of Co+(3F,5F), Ni+(2D,4F), and Cu+(1S,3D): Reaction of Co+, Ni+, and Cu+ with Water

Cited by 116 publications

References 45 publications

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Quantum Chemical Study of the Reaction between Ni+ and H2S

Photodissociation and photochemistry of V+(H2O)n, n = 1–4, in the 360–680 nm region

Contact Info

Product

Resources

About

Reactivity of Co⁺(³F,⁵F), Ni⁺(²D,⁴F), and Cu⁺(¹S,³D): Reaction of Co⁺, Ni⁺, and Cu⁺ with Water

Quantum Chemical Study of the Reaction between Ni⁺ and H₂S