Structure and vibrational spectra of small water clusters from first principles simulations

Journal of Chemical Physics

Volumn 133, Issue 1, 2010, Pages

  Kang, Dongdong ^a   Dai, Jiayu ^a   Hou, Yong ^a   Yuan, Jianmin ^a  

^a NATIONAL UNIVERSITY OF DEFENSE TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BLUESHIFTS; CLUSTER SIZES; CLUSTER STRUCTURE; CLUSTERIZATION; FIRST-PRINCIPLES; FIRST-PRINCIPLES SIMULATIONS; FOURIER TRANSFORMATIONS; HYDROGEN ATOMS; LIBRATIONAL BANDS; LIBRATIONAL PEAK; LOCAL BONDING; MOLECULAR DYNAMICS SIMULATIONS; O-H STRETCHING BANDS; PENTAMERS; STRETCHING MODES; TEMPERATURE DEPENDENT; THERMAL MOTION; VELOCITY AUTOCORRELATION FUNCTIONS; WATER CLUSTER; WATER MOLECULE;

CARBON FIBER REINFORCED PLASTICS; CLUSTER ANALYSIS; FOURIER ANALYSIS; FOURIER TRANSFORMS; MOLECULAR DYNAMICS; REGRESSION ANALYSIS;

VIBRATIONAL SPECTRA;

WATER;

ARTICLE; CHEMISTRY; CONFORMATION; DIMERIZATION; MOLECULAR DYNAMICS; SPECTROSCOPY; TEMPERATURE; VIBRATION;

DIMERIZATION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; SPECTRUM ANALYSIS; TEMPERATURE; VIBRATION; WATER;

EID: 77954592255     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3462278     Document Type: Article

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