Direct determination of ion-neutral molecule interaction potentials from gaseous ion mobility measurements

Viehland, Larry A.; Harrington, Margaret; Mason, Edward A.

doi:10.1016/s0301-0104(76)80007-9

Cited by 66 publications

(12 citation statements)

References 34 publications

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“…[16][17][18][19][20] In 1981, mobility and diffusion data 9,10 for Cl − ions in Xe were used 21 to test the well depth of the potential that had been inferred from differential scattering cross sections. 14 The transport data suggested a lower bound of 0.11 eV, while the scattering data gave an upper limit of 0.14 eV; both were consistent with the value of 0.135 eV found 13 by direct inversion 23 of the mobility data, but were substantially smaller than the earlier estimate by Riveros et al 22 Also in 1981, Viehland et al 24 used existing mobility and diffusion data [7][8][9][10] for Cl − ions in Ar to check the accuracy of a Hartree-Fock potential 25 for the system and of a potential inferred from scattering measurements with ion beams. 15 The theoretical calculations were in good agreement with the transport data for values of E/n 0 , the ratio of the electrostatic a) Electronic mail: kirkpacc@slu.edu.…”

Section: Introductionsupporting

confidence: 76%

Theoretical study of Cl−RG (rare gas) complexes and transport of Cl− through RG (RG = He–Rn)

Withers

Wright

Viehland

et al. 2011

The Journal of Chemical Physics

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We present a systematic investigation of the accuracy of the various theories and basis sets that can be applied to study the interaction of Cl − ions with Ar atoms. It is conclusively shown that gaseous ion mobility can distinguish among theoretical ion-neutral interaction potentials. Based on the conclusions, high-level ab initio potential energy curves are obtained for all of the Cl − -RG (RG = He-Rn) complexes. Spectroscopic constants have been derived from these potentials and are compared to a range of theoretical and experimental data, to which they generally show good agreement. General trends are discussed in comparison to other halogen-rare gas complexes previously studied.The potentials also have been tested by using them to calculate transport coefficients for Cl − moving through a bath of RG atoms.

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Section: Introductionsupporting

confidence: 76%

Theoretical study of Cl−RG (rare gas) complexes and transport of Cl− through RG (RG = He–Rn)

Withers

Wright

Viehland

et al. 2011

The Journal of Chemical Physics

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“…The reason for this difference is that the collision integrals are determined primarily by the characteristics of the repulsive wall of the potential [43,44] which tend to be "similar" for different states so that (2,2) * is similar for the various states. The primary difference is in the value of σ which ranges between 2.206 × 10 −10 m and 4.246×10 −10 m, a factor of less than 4.…”

Section: Discussionmentioning

confidence: 99%

The Transport Properties of Sodium Atoms and the Heat Capacity of Sodium Dimers at High Temperatures

Biolsi

Holland

2010

Int J Thermophys

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Including the contribution of excited state atoms can improve calculations of dilute gaseous transport properties at high temperatures. For sodium, experimental and/or theoretical information is available about the potential energy curves associated with each of ten low-lying states of the sodium dimer. These include the X 1 g + and 3 u + states that dissociate to two ground state 2 S sodium atoms and the four 3 g,u + , 1 g,u + , 1 g,u , 3 g,u gerade/ungerade pairs of states that dissociate to a ground state 2 S atom and an excited state 2 P atom. Nine of these are bound states and have been fitted with the Hulburt-Hirschfelder potential, a very good general purpose atom-atom potential. The 3 g state is not bound and has been fitted with the exponential repulsive potential. We have used these potentials to calculate viscosity collision integrals as a function of temperature, and employed degeneracy-weighted averaging to determine the viscosity and translational contribution to the thermal conductivity of the sodium atoms. These same potentials have been used to calculate the heat capacity, C o p , of the sodium dimer using an approach that depends on the second virial coefficient and its first two temperature derivatives. Again, the inclusion of molecular states that dissociate to an excited state atom allows C o p to be determined with improved accuracy at higher temperatures. Thus, thermophysical property calculations for sodium have been extended to 25,000 K. These results are compared with previous results, including heat capacities given in the NIST-JANAF Thermochemical Tables.

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“…Complete iterative inversion techniques then gained acceptance within the scientific community. They became standard tools in the inversion of not only second virial coefficient data, but other macroscopic data such as dilute gas transport coefficients [1,10,20,21], diffusion coefficients, and thermal conductivity [8], and researchers continue to develop, use, and study related iterative inversion schemes.…”

Section: Iterationmentioning

confidence: 99%

Mathematical analysis of the complete iterative inversion method — I

Grow

Insall

2009

Differ Equ Dyn Syst

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A gas composed of identical isotropic molecules has a potential energy of interaction between pairs of particles that depends only on their separation distance. The pair potential is encoded in the virial coefficients of the virial equation of state for a gas.The complete iterative inversion method is a technique employed in an attempt to recover the pair potential from the second virial coefficient. Implicit in the complete iterative inversion method is the requirement that various mathematical expressions are meaningful: improper integrals converge, derivatives exist, etc. We provide a mathematical framework in which all these implicit assumptions are valid. We show that the complete iterative inversion method cannot recover the pair potential even if the target potential and the initial estimate are infinitely differentiable.Keywords Second virial coefficient · Spherical intermolecular potential · Equations of state for a gas · Integral equation · Iterative inversion. Mathematics Subject Classification (2000)45G (Nonlinear integral equations), 47J06 (Nonlinear ill-posed problems), 82B40 (Kinetic theory of gases).

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Direct determination of ion-neutral molecule interaction potentials from gaseous ion mobility measurements

Cited by 66 publications

References 34 publications

Theoretical study of Cl−RG (rare gas) complexes and transport of Cl− through RG (RG = He–Rn)

Theoretical study of Cl−RG (rare gas) complexes and transport of Cl− through RG (RG = He–Rn)

The Transport Properties of Sodium Atoms and the Heat Capacity of Sodium Dimers at High Temperatures

Mathematical analysis of the complete iterative inversion method — I

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