Vibrational mode frequencies of silica species in SiO 2-H 2O liquids and glasses from ab initio molecular dynamics

Journal of Chemical Physics

Volumn 136, Issue 15, 2012, Pages

  Spiekermann, Georg ^a   Steele Macinnis, Matthew ^b   Schmidt, Christian ^a   Jahn, Sandro ^a  

^a GFZ GERMAN RESEARCH CENTRE FOR GEOSCIENCES   (Germany)

^b VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ASSIGNMENT OF; ATOMIC SCALE STRUCTURES; BRIDGING OXYGEN; DEGREE OF POLYMERIZATION; EXPERIMENTAL SPECTRA; HYDROUS SILICA; SILICA SPECIES; SPECTROSCOPIC FEATURES; STRETCHING VIBRATIONS; SYMMETRIC STRETCHING; VIBRATIONAL BANDS; VIBRATIONAL CONTRIBUTIONS; VIBRATIONAL MODES;

DIMERS; ETHANE; FUSED SILICA; GEOMETRY; MOLECULAR DYNAMICS; OXYGEN; SOLUTIONS; SOLVENT EXTRACTION; STRETCHING;

SILICON;

EID: 84860160593     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3703667     Document Type: Article

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