2014
DOI: 10.1002/qua.24753
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Gas‐phase ammonia activation by Th, Th+, and Th2+: Reaction mechanisms, bonding analysis, and rate constant calculations

Abstract: The gas-phase reactions of Th, Th 1 , and Th 21 with NH 3 were systematically investigated using different approaches of density functional theory. A detailed description of the reaction mechanisms along with the bonding character analysis offers deep insights into the reaction of Th species. Different possible spin multiplicities were considered as well as the effect of spin-orbit interactions.

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Cited by 17 publications
(13 citation statements)
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“…DFT method combined with TST is a useful tool for calculating the rate constants . In this section, rate constant calculations were performed at the TST based on CCSD(T)/aug‐cc‐pVTZ energies.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…DFT method combined with TST is a useful tool for calculating the rate constants . In this section, rate constant calculations were performed at the TST based on CCSD(T)/aug‐cc‐pVTZ energies.…”
Section: Resultsmentioning
confidence: 99%
“…A large ELF value at a point (the redder area) is considered where electrons are greatly localized around it, suggesting that there may be covalent bond, lone pair, or atomic inner shell . Aside from ELF, the AIM analysis of the bond critical points (BCPs) method also has proven to be a very useful tool for studying chemical bonds . The presence of a BCP, the electron density ( ρ ) as well as its Laplacian (△ 2 ρ ) at BCP are the topological properties of a bond.…”
Section: Methodsmentioning
confidence: 99%
“…The AIM parameters of the bond critical points (bcps) for all species are listed in Table , including the electron density ρ(r) and its Laplacian ▽ 2 ρ(r) , the potential energy density V(r) (its value implies the degree of the electrons localized in the regions), the kinetic electron energy density G(r) (positively correlated with the velocity of the electron motion) and the total electron energy density H(r) . A positive H(r) implies the closed‐shell interaction, whereas negative H(r) is regarded as the standard of covalent character . The H(r) standard was proven to be very appropriate to characterize the nature of a bond for heavy‐atom systems …”
Section: Resultsmentioning
confidence: 99%
“…The E ( r ) standard has been proven to be very applicable to characterize the nature of a chemical bond for heavy-atom systems [46], [47], [48]. Negative and positive signs suggest that the interactions are covalent character and closed-shell interactions, respectively [42], [49].I1a and I1b species. The ELF analysis of the complex reveals that the absence of a disynaptic valence basin between the Ni atom and O atom of CH 3 CH 2 CHO, uses it as proof that no covalent bond is formed, which confirms that the interaction can be considered as an electrostatic interaction.…”
Section: Results and Analysismentioning
confidence: 99%