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

被引：139

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 [J].

ANDREANI, C ;

DORE, JC ;

RICCI, FP .

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 [J].

AQVIST, J ;

VANGUNSTEREN, WF ;

LEIJONMARCK, M ;

TAPIA, O .

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 [J].

BENFATTO, M ;

NATOLI, CR ;

BIANCONI, A ;

GARCIA, J ;

MARCELLI, A ;

FANFONI, M ;

DAVOLI, I .

PHYSICAL REVIEW B, 1986, 34 (08) :5774-5781

[5] THERMAL AND STRUCTURAL DAMPING OF THE MULTIPLE-SCATTERING CONTRIBUTIONS TO THE X-RAY-ABSORPTION COEFFICIENT [J].

BENFATTO, M ;

NATOLI, CR ;

FILIPPONI, A .

PHYSICAL REVIEW B, 1989, 40 (14) :9626-9635

[6] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].

BERENDSEN, HJC ;

POSTMA, JPM ;

VANGUNSTEREN, WF ;

DINOLA, A ;

HAAK, JR .

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 [J].

BURATTINI, E ;

DANGELO, P ;

DICICCO, A ;

FILIPPONI, A ;

PAVEL, NV .

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 [J].

DALBA, G ;

FORNASINI, P ;

ROCCA, F .

PHYSICAL REVIEW B, 1993, 47 (14) :8502-8514

← 1 2 3 4 →