AN EXTENDED X-RAY-ABSORPTION FINE-STRUCTURE STUDY OF AQUEOUS-SOLUTIONS BY EMPLOYING MOLECULAR-DYNAMICS SIMULATIONS

被引：138

作者：

DANGELO, P ^{[1
]}

DINOLA, A ^{[1
]}

FILIPPONI, A ^{[1
]}

PAVEL, NV ^{[1
]}

ROCCATANO, D ^{[1
]}

机构：

[1] UNIV AQUILA,DIPARTIMENTO FIS,I-67010 COPPITO AQUILA,ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 02期

关键词：

D O I：

10.1063/1.466581

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Bromine-oxygen radial distribution functions [g(r)] have been calculated by means of molecular dynamics simulations for aqueous solutions of rubidium bromide, 2-bromopropane and bromoethane. X-ray absorption spectra at the bromine Kedge have been recorded for these solutions. The water contribution to the extended x-ray absorption fine structure spectra has been calculated starting from the g(Br,O)(r) distribution function. Fits of the x-ray absorption spectra have been performed directly on the raw experimental data, allowing the reliability of the g(r) distribution;functions to be verified. The agreement between theoretical and experimental spectra is satisfactory. A procedure to improve model g(r) functions on the basis of the short-range structural information provided by extended x-ray absorption fine structure data is proposed.

引用

页码：985 / 994

页数：10

共 35 条

[1] Allen M.P., 1990, COMPUTER SIMULATION, DOI DOI 10.1093/OSO/9780198803195.001.0001
[2] STRUCTURAL CHARACTERIZATION OF DIATOMIC FLUIDS BY DIFFRACTION STUDIES
ANDREANI, C
DORE, JC
RICCI, FP
[J]. REPORTS ON PROGRESS IN PHYSICS, 1991, 54 (05) : 731 - 788
[3] A MOLECULAR-DYNAMICS STUDY OF THE C-TERMINAL FRAGMENT OF THE L7/L12 RIBOSOMAL-PROTEIN - SECONDARY STRUCTURE MOTION IN A 150 PICOSECOND TRAJECTORY
AQVIST, J
VANGUNSTEREN, WF
LEIJONMARCK, M
TAPIA, O
[J]. JOURNAL OF MOLECULAR BIOLOGY, 1985, 183 (03) : 461 - 477
[4] MULTIPLE-SCATTERING REGIME AND HIGHER-ORDER CORRELATIONS IN X-RAY-ABSORPTION SPECTRA OF LIQUID SOLUTIONS
BENFATTO, M
NATOLI, CR
BIANCONI, A
GARCIA, J
MARCELLI, A
FANFONI, M
DAVOLI, I
[J]. PHYSICAL REVIEW B, 1986, 34 (08): : 5774 - 5781
[5] THERMAL AND STRUCTURAL DAMPING OF THE MULTIPLE-SCATTERING CONTRIBUTIONS TO THE X-RAY-ABSORPTION COEFFICIENT
BENFATTO, M
NATOLI, CR
FILIPPONI, A
[J]. PHYSICAL REVIEW B, 1989, 40 (14): : 9626 - 9635
[6] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH
BERENDSEN, HJC
POSTMA, JPM
VANGUNSTEREN, WF
DINOLA, A
HAAK, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) : 3684 - 3690
[7] Berendsen HJC., 1981, INTERACTION MODELS W, P331, DOI [DOI 10.1007/978-94-015-7658-1_21, 10.1007/978-94-015-7658-1_21]
[8] MULTIPLE-SCATTERING X-RAY-ABSORPTION ANALYSIS OF SIMPLE BROMINATED HYDROCARBON MOLECULES
BURATTINI, E
DANGELO, P
DICICCO, A
FILIPPONI, A
PAVEL, NV
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (21) : 5486 - 5494
[9] Crozier E. D., 1988, XRAY ABSORPTION PRIN
[10] CUMULANT ANALYSIS OF THE EXTENDED X-RAY-ABSORPTION FINE-STRUCTURE OF BETA-AGI
DALBA, G
FORNASINI, P
ROCCA, F
[J]. PHYSICAL REVIEW B, 1993, 47 (14): : 8502 - 8514

← 1 2 3 4 →