Accurate potential energy curves for Tl<sup>+</sup>–Rg (Rg<b>=</b>He–Rn): spectroscopy and transport coefficients

Gray, Benjamin R.; Lee, E. P. F.; Yousef, A.; Shrestha, Shraddha; Viehland, Larry A.; Wright, Timothy G.

doi:10.1080/00268970601075246

Cited by 12 publications

(14 citation statements)

References 28 publications

(3 reference statements)

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“…14 Values calculated from our interaction potentials are in good to excellent agreement with experimental data where they exist, and in each case our potential was found either to be in agreement with the best potential available elsewhere or to be actually the best potential available. In some cases, we were also able to make a critical assessment of several experimental data sets available for the same ion-neutral system, and to conclude which were the more reliable.…”

Section: Introductionsupporting

confidence: 68%

“…Based on previous results [1][2][3][4][5][6][7][8][9][10][11][12][13][14] and assuming that the present interaction potentials are accurate, we expect that the ion mobilities reported here are accurate to within about 0.2%. This is true both for the mobilities at fixed T 0 as a function of E / n 0 and for the zero-field mobilities as a function of T 0 .…”

Section: Discussionmentioning

confidence: 99%

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Interaction potentials and transport properties of coinage metal cations in rare gases

Yousef

Shrestha

Viehland

et al. 2007

The Journal of Chemical Physics

103

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High-level ab initio calculations are performed on the coinage metal cations ͑Cu + , Ag + , and Au + ͒ interacting with each of the rare gases ͓Rg ͑Rg=He to Rn͔͒. The RCCSD͑T͒ procedure is employed, with basis sets being of approximately quintuple-quality, but with the heavier species using relativistic effective core potentials. The interaction potentials are compared to experimental and theoretical data where they exist. In addition, transport coefficients for the mobility and diffusion of the cations in the rare gases are calculated. The latter have involved a rewriting of some of the programs used, and the required modifications are discussed. The mobility results indicate that, rather than being a rare occurrence, mobility minima may be common phenomena. Finally, a new estimate is put forward for the validity of zero-field mobilities in ion mobility spectrometry.

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Section: Introductionsupporting

confidence: 68%

Section: Discussionmentioning

confidence: 99%

Interaction potentials and transport properties of coinage metal cations in rare gases

Yousef

Shrestha

Viehland

et al. 2007

The Journal of Chemical Physics

103

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“…57 It was shown, in particular, that when all the physical terms out to 1/R 8 were properly included in a "long-range-forces" model potential, almost all the data available for the potential energy curves of the diatomic M + •Ng could be adequately explained without having to invoke extra covalent forces. Accurate calculations performed in the last decade on various metal ions-noble gas complexes [58][59][60][61][62][63][64][65][66][67][68][69][70] led to further insights into the M + -Ng interaction. In particular, the data obtained for the systems comprising the alkali- [58][59][60][61][62] and the alkaline-earth metal cations [64][65][66] are listed in Tables 2 and 3.…”

Section: Noble Gases As Ligands Of Ionic Speciesmentioning

confidence: 99%

Gas-Phase Ion Chemistry of the Noble Gases: Recent Advances and Future Perspectives

Grandinetti

2011

Eur J Mass Spectrom (Chichester)

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This review article surveys recent experimental and theoretical advances in the gas-phase ion chemistry of the noble gases. Covered issues include the interaction of the noble gases with metal and non-metal cations, the conceivable existence of covalent noble-gas anions, the occurrence of ion-molecule reactions involving singly-charged xenon cations, and the occurrence of bond-forming reactions involving doubly-charged cations. Research themes are also highlighted, that are expected to attract further interest in the future.

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“…1 Previously, our group has studied extensively the whole series of M + -RG complexes, where M = Group 1 metal, 2,3,4,5,6 Group 2 metal 7,8,9 and Group 13 metal. 10,11,12,13 It was shown that for the Group 1 complexes the interactions were almost entirely physical in nature, a fact reflected in their relatively low interaction energies. In contrast, for the M + -RG complexes where M = Group 2 metal, much higher dissociation energies were observed.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of M⁺–RG₂: (M⁺= Ca, Sr, Ba, and Ra; RG = He–Rn)

et al. 2015

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Ab initio calculations were employed to investigate M + -RG 2 species, where M + = Ca, Sr, Ba and Ra and RG= He-Rn. Geometries have been optimized, and cuts through the potential energy surfaces containing each global minimum have been calculated at the MP2 level of theory, employing triple-ζ quality basis sets.The interaction energies for these complexes were calculated employing the RCCSD(T) level of theory with quadruple-ζ quality basis sets. Trends in binding energies, D e , equilibrium bond lengths, R e , and bond angles are discussed and rationalized by analyzing the electronic density. Mulliken, natural population, and atomsin-molecules (AIM) population analyses are presented. It is found that some of these complexes involving the heavier Group 2 metals are bent whereas others are linear, deviating from observations for the corresponding Be and Mg metal-containing complexes, which have all previously been found to be bent. The results are discussed in terms of orbital hybridization and the different types of interaction present in these species.

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Accurate potential energy curves for Tl⁺–Rg (Rg=He–Rn): spectroscopy and transport coefficients

Cited by 12 publications

References 28 publications

Interaction potentials and transport properties of coinage metal cations in rare gases

Interaction potentials and transport properties of coinage metal cations in rare gases

Gas-Phase Ion Chemistry of the Noble Gases: Recent Advances and Future Perspectives

Theoretical Study of M⁺–RG₂: (M⁺= Ca, Sr, Ba, and Ra; RG = He–Rn)

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Accurate potential energy curves for Tl+–Rg (Rg=He–Rn): spectroscopy and transport coefficients

Cited by 12 publications

References 28 publications

Interaction potentials and transport properties of coinage metal cations in rare gases

Interaction potentials and transport properties of coinage metal cations in rare gases

Gas-Phase Ion Chemistry of the Noble Gases: Recent Advances and Future Perspectives

Theoretical Study of M+–RG2: (M+= Ca, Sr, Ba, and Ra; RG = He–Rn)

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Accurate potential energy curves for Tl⁺–Rg (Rg=He–Rn): spectroscopy and transport coefficients

Theoretical Study of M⁺–RG₂: (M⁺= Ca, Sr, Ba, and Ra; RG = He–Rn)