Interaction potentials and spectroscopy of Hg+∙Rg and Cd+∙Rg and transport coefficients for Hg+ and Cd+ in Rg (RgHeRn)

Qing, Enming; Viehland, Larry A.; Lee, Edmond P. F.; Wright, Timothy G.

doi:10.1063/1.2148955

Cited by 29 publications

(31 citation statements)

References 48 publications

(50 reference statements)

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“…The coinage metal atoms have an outer electronic configuration of nd 10 ͑n +1͒s 1 , arising from the extra stabilization afforded by the fully-filled d shell. Consequently, the singlycharged cation has a closed-shell d 10 configuration.…”

Section: A Calculation Detailsmentioning

confidence: 99%

“…To date, we have studied 3 He + and 4 He + , 1 Cl − , 2 the alkali metal cations, [3][4][5][6] O − , 7 I − , 8 S − , 9 Hg + and Cd + , 10 O + , 11 F − , 12 Br − , 13 and Tl + . 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.…”

Section: Introductionmentioning

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

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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: A Calculation Detailsmentioning

confidence: 99%

Section: Introductionmentioning

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

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103

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“…In the latter cases, three low-lying states had to be considered with full counterpoise correction, and spinorbit effects had to be included in order to match the available spectroscopic and transport data. Similarly careful treatment has recently been reported for the open-shell Hg + and Cd + ions in the rare gases from He to Rn 19 and for S − in He. 20 The present work concerning HeO + is an extension of these efforts.…”

Section: Introductionmentioning

confidence: 99%

Mobility of O+ in He and interaction potential of HeO+

Danailov

Viehland²,

Johnsen³

et al. 2006

The Journal of Chemical Physics

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New experimental measurements are reported for the mobility of O + ions in He gas at 300 K. The accuracy of these new values is estimated as ±2.5%, which allows them to serve as a stringent test of a new ab initio potential that we have calculated using the RCCSD͑T͒ method. We employed the aug-cc-pV5Z basis set with counterpoise corrections and took spin-orbit coupling into account. The present experimental values lie below the calculated ones, but the difference becomes statistically significant only at moderate and high values of the ratio of the electric field strength to the gas number density; even there they are only marginally significant.

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“…Hence, type A behavior reflects a limited E/N range. More complex K(E/N) forms are possible, such as type B with a dip at low E/N for some metal ion/inert gas pairs with strong dispersion forces relative to polarization interactions (31). All K(E/N) trends are controlled by the interplay of various collision integrals defined in gas-phase transport theory (29).…”

mentioning

confidence: 99%

Pendular proteins in gases and new avenues for characterization of macromolecules by ion mobility spectrometry

Shvartsburg

Noskov

Purves

et al. 2009

Proc. Natl. Acad. Sci. U.S.A.

110

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Polar molecules align in electric fields when the dipole energy (proportional to field intensity E ؋ dipole moment p) exceeds the thermal rotational energy. Small molecules have low p and align only at inordinately high E or upon extreme cooling. Many biomacromolecules and ions are strong permanent dipoles that align at E achievable in gases and room temperature. The collision cross-sections of aligned ions with gas molecules generally differ from orientationally averaged quantities, affecting ion mobilities measured in ion mobility spectrometry (IMS). Field asymmetric waveform IMS (FAIMS) separates ions by the difference between mobilities at high and low E and hence can resolve and identify macroion conformers based on the mobility difference between pendular and free rotor states. The exceptional sensitivity of that difference to ion geometry and charge distribution holds the potential for a powerful method for separation and characterization of macromolecular species. Theory predicts that the pendular alignment of ions in gases at any E requires a minimum p that depends on the ion mobility, gas pressure, and temperature. At ambient conditions used in current FAIMS systems, p for realistic ions must exceed Ϸ300 -400 Debye. The dipole moments of proteins statistically increase with increasing mass, and such values are typical above Ϸ30 kDa. As expected for the dipole-aligned regime, FAIMS analyses of protein ions and complexes of Ϸ30 -130 kDa show an order-of-magnitude expansion of separation space compared with smaller proteins and other ions. mass spectrometry ͉ protein structure S eparation and characterization of ions by using their drift in gases forced by electric field, called ion mobility spectrometry (IMS), is becoming common in analytical and structural chemistry (1-6). As with mass spectrometry (MS), initial applications were to small molecules (1, 5, 7) that could be readily ionized. Coupling to MS and to electrospray (ESI) and matrix-assisted laser desorption ionization (MALDI) ion sources in the 1990s (8, 9) brought IMS to biological analyses (2, 4, 6). In particular, peptide and protein folding (2, 4, 9-14) and amyloidogenic misfolding (15) were explored. Application of IMS and IMS/MS is expanding to ever-larger macromolecules, including noncovalent assemblies with mass (m) Ͼ 1 MDa (16-18). Such studies have used both drift tube (DT) IMS (1-5, 7-15) and differential mobility analyzers (DMA) (17, 18) to separate ions by absolute mobility (K). In DT IMS, ions are separated while being pulled through still gas by an electric field. In DMA (17-19) ions traverse a space between 2 electrodes while being displaced laterally by gas flow. Only ions of specific K (determined by the voltage across the gap and flow speed) exit the gap, and mobility spectra are obtained by scanning the voltage.Recently, field asymmetric waveform ion mobility spectrometry (FAIMS) or differential mobility spectrometry has emerged as a major analytical tool (6,(20)(21)(22)(23)(24)(25)(26)(27)(28). FAIMS filters ions based on th...

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Interaction potentials and spectroscopy of Hg+∙Rg and Cd+∙Rg and transport coefficients for Hg+ and Cd+ in Rg (RgHeRn)

Cited by 29 publications

References 48 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

Mobility of O+ in He and interaction potential of HeO+

Pendular proteins in gases and new avenues for characterization of macromolecules by ion mobility spectrometry

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