Virtually nonexistent correlation between the oh stretching frequency and the instantaneous geometry in the short hydrogen bond of sodium hydrogen bis(sulfate): Advanced chemometrics analysis

Journal of Physical Chemistry B

Volumn 116, Issue 24, 2012, Pages 7221-7231

  Pirc, Gordana ^a   Mavri, Janez ^a   Novič, Marjana ^a   Stare, Jernej ^a  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

LINEAR REGRESSION; MOLECULAR DYNAMICS; PRINCIPAL COMPONENT ANALYSIS; SODIUM; SODIUM SULFATE;

ANHARMONIC FREQUENCIES; BENCHMARK SYSTEM; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CHEMOMETRICS; CORRELATION SCHEME; GEOMETRIC PARAMETER; GEOMETRY PARAMETER; KOHONEN NEURAL NETWORKS; MULTIPLE LINEAR REGRESSIONS; O-H STRETCHING BANDS; POSTERIORI; PRINCIPAL COMPONENT REGRESSION; PROTON MOTION; STRETCHING FREQUENCY;

HYDROGEN BONDS;

EID: 84862696391     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp212372z     Document Type: Article

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