Multielectron excitations at the<i>L</i>edges of barium in aqueous solution

D’Angelo, P.; Pavel, N. V.; Roccatano, Danilo; Nolting, H.‐F.

doi:10.1103/physrevb.54.12129

Cited by 56 publications

(78 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…MD simulations have been used in the past to investigate hydrated systems (Wallen et aL 1998;Kuzmin et al 1997;D'Angelo et al 1996;D'Angelo et aL 1994), but in most cases the analysis has been limited to single scattering paths. In this study, we use the MD simulation to generate a cumulant expansion in the manner of McCarthy et al (1997), allowing all MS paths to be taken into account.…”

Section: Introductionmentioning

confidence: 99%

XAFS Debye–Waller factors in aqueous Cr+3 from molecular dynamics

Campbell¹,

Rehr²,

Schenter³

et al. 1999

J Synchrotron Radiat

View full text Add to dashboard Cite

Controversy exists on whether the second hydration shell of the aqueous chromium +3 cation is observable by XAFS. The problem is aggravated by strong first shell multiple scattering contributions competing with the second hydration shell signal. By finding ab initio values for nearly all free parameters in the theory, we greatly reduce the number of parameters to be fit, thus allowing an unambiguous resolution of this controversy. Quantum chemistry calculations yielded a parameterized force field model which was used in classical molecular dynamics simulations to calculate all the multiple scattering Debye-Waller factors. The self-consistent FEFF8 code fixes Eo to within 1 eV. The predicted spectrum is in good agreement with experiment. Fitted distances for the first and second hydration shell are 2.0008 + 0.0068/~ and 3.914 4-0.096/~, respectively. The second shell is shown to be responsible for about 1/3 of the XAFS Fourier transformed signal at the position of the second shell.

show abstract

Section: Introductionmentioning

confidence: 99%

XAFS Debye–Waller factors in aqueous Cr+3 from molecular dynamics

Campbell¹,

Rehr²,

Schenter³

et al. 1999

J Synchrotron Radiat

View full text Add to dashboard Cite

show abstract

“…A method which uses MD radial distribution functions as relevant models in the calculation of the EXAFS structural signal of disordered systems has been employed to study the solvation shells of several ions in solution (D'Angelo et al, 1994, 1996a, 1996b, 1996c, Roccatano et al, 1998.…”

Section: Resultsmentioning

confidence: 99%

“…Alkaline and alkaline earth ions give rise to a non-regular coordination in aqueous and non-aqueous solutions (D'Angelo et al,1996b, 1996c, Roccatano et al, 1998. Nevertheless, in some cases the presence of three-body correlation functions can still be detected.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Determination of two- and three-body correlation functions in ionic solutions by means of MD and EXAFS investigations

D’Angelo¹,

Pavel²

1999

J Synchrotron Radiat

Self Cite

View full text Add to dashboard Cite

The solvation structure of Sr 2+ ions in acetonitrile has been studied by x-ray absorption spectroscopy (XAS) and molecular dynamics (MD) simulations. The extended x-ray absorption fine structure (EXAFS) above the Sr K-edge has been interpreted in the framework of the multiple scattering (MS) formalism and, for the first time, clear evidence of MS contributions has been found for noncomplexing ions in solution. Molecular dynamics has been used to generate the partial pair 9(r) and the three-body 9(rl, r2, 0) distribution functions from which a model x(k) has been constructed. An excellent agreement has been found between the theoretical and experimental data. This result demonstrates the ability of the XAS technique in probing three-body correlation functions in solutions.

show abstract

“…Additionally it may be necessary to determine the composition of the nearest neighbors by other methods (Bzowski et al, 1993;Filiponi et al, 1989;Johnson et al;2003, D'Angelo et al, 1996, Bianconi et al, 1987, Farges et al, 1997Faraci et al, 1997).…”

Section: Exafs Signal At the K-edgementioning

confidence: 99%