Molecular and electronic structure in NaCl electrolytes of varying concentration: Identification of spectral fingerprints

被引：57

作者：

Aziz, EF ^{[1
]}

Zimina, A ^{[1
]}

Freiwald, M ^{[1
]}

Eisebitt, S ^{[1
]}

Eberhardt, W ^{[1
]}

机构：

[1] BESSY mbH, D-12489 Berlin, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 11期

关键词：

D O I：

10.1063/1.2176616

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：

Near edge x-ray absorption spectra at the Na K edge in aqueous NaCl electrolytes are presented as a function of concentration. The spectra are modeled by electronic structure calculations. We find and identify the orbital origin of two spectral fingerprints with sensitivity to the Na+-H2O distance and the Na+-Cl- distance in the electrolyte. Interionic interaction is found to be crucial for the description of the electrolytes at high concentrations.

引用

收藏

页数：8

相关论文

共 48 条

[1] DIRECT, ATOMIC ORBITAL, STATIC EXCHANGE CALCULATIONS OF PHOTOABSORPTION SPECTRA OF LARGE MOLECULES AND CLUSTERS [J].

AGREN, H ;

CARRAVETTA, V ;

VAHTRAS, O ;

PETTERSSON, LGM .

CHEMICAL PHYSICS LETTERS, 1994, 222 (1-2) :75-81

[2] Direct SCF direct static-exchange calculations of electronic spectra [J].

Agren, H ;

Carravetta, V ;

Vahtras, O ;

Pettersson, LGM .

THEORETICAL CHEMISTRY ACCOUNTS, 1997, 97 (1-4) :14-40

[3] THERMODYNAMIC PROPERTIES OF THE NACL+H2O SYSTEM .2. THERMODYNAMIC PROPERTIES OF NACL(AQ), NACL.2H2O(CR), AND PHASE-EQUILIBRIA [J].

ARCHER, DG .

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1992, 21 (04) :793-829

[4] Understanding the effects of concentration on the solvation structure of Ca2+ in aqueous solutions.: II:: Insights into longer range order from neutron diffraction isotope substitution [J].

Badyal, YS ;

Barnes, AC ;

Cuello, GJ ;

Simonson, JM .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (52) :11819-11827

[5] Molecular dynamics simulations of aqueous NaCl solutions at high pressures and temperatures [J].

Brodholt, JP .

CHEMICAL GEOLOGY, 1998, 151 (1-4) :11-19

[6] Effects of alkali metal halide salts on the hydrogen bond network of liquid water [J].

Cappa, CD ;

Smith, JD ;

Wilson, KR ;

Messer, BM ;

Gilles, MK ;

Cohen, RC ;

Saykally, RJ .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (15) :7046-7052

[7] Half or full core hole in density functional theory X-ray absorption spectrum calculations of water? [J].

Cavalleri, M ;

Odelius, M ;

Nordlund, D ;

Nilsson, A ;

Pettersson, LGM .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7 (15) :2854-2858

[8] ENERGY COMPONENT ANALYSIS FOR DILUTE AQUEOUS-SOLUTIONS OF LI+, NA+, F-, AND CL- IONS [J].

CHANDRASEKHAR, J ;

SPELLMEYER, DC ;

JORGENSEN, WL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (04) :903-910

[9] EXAFS spectra of the dilute solutions of Ca2+ and Sr2+ in water and methanol [J].

Dang, LX ;

Schenter, GK ;

Fulton, JL .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (50) :14119-14123

[10] Large ionic clusters in concentrated aqueous NaCl solution [J].

Degrève, L ;

da Silva, FLB .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (11) :5150-5156

← 1 2 3 4 5 →