Nonstandard cages in the formation process of methane clathrate: Stability, structure, and spectroscopic implications from first-principles

Journal of Chemical Physics

Volumn 136, Issue 22, 2012, Pages

  Tang, Lingli ^a   Su, Yan ^a   Liu, Yuan ^a   Zhao, Jijun ^a   Qiu, Ruifeng ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS ENVIRONMENT; BUILDING UNITS; CAGE STRUCTURES; CAVITY SIZE; CLATHRATE HYDRATE; CLUSTER SIZES; CRYSTALLINE SI; ENDOHEDRALS; EXPERIMENTAL IDENTIFICATION; FORMATION PROCESS; IN-VACUUM; LOW ENERGIES; LOWER ENERGIES; LOWEST ENERGY STRUCTURE; METHANE HYDRATES; METHANE MOLECULES; NEGATIVE VALUES; NMR CHEMICAL SHIFTS; NUCLEATION PROCESS; RED SHIFT; RELATIVE ENERGIES; SEVEN-MEMBERED RINGS; SKELETON STRUCTURE; STABILIZATION ENERGY; STONE-WALES TRANSFORMATION; STRUCTURAL SIMILARITY; SYMMETRIC STRETCHING; THEORETICAL RESULT; WATER CAGE;

CALCULATIONS; GAS HYDRATES; HYDRATION; ISOMERS; METHANE; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUCLEATION; VACUUM;

O RINGS;

EID: 84866908910     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4728157     Document Type: Article

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