Cooperative roles of charge transfer and dispersion terms in hydrogen-bonded networks of (H2O)n, n = 6, 11, and 16

Journal of Physical Chemistry A

Volumn 117, Issue 30, 2013, Pages 6641-6651

  Iwata, Suehiro ^a,d   Bandyopadhyay, Pradipta ^b   Xantheas, Sotiris S ^c  

^a KEIO UNIVERSITY   (Japan)

^b JAWAHARLAL NEHRU UNIVERSITY   (India)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^d TOYOTA PHYSICAL AND CHEMICAL RESEARCH INSTITUTE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SET SUPERPOSITION ERRORS; HYDROGEN BONDED NETWORK; HYDROGEN DONOR; ORBITAL BASIS; PERTURBATION EXPANSIONS; RELATIVE ENERGIES; WATER CLUSTER; WATER MOLECULE;

BINDING ENERGY; CHARGE TRANSFER; DISPERSIONS; ISOMERS; MOLECULAR ORBITALS; MOLECULES;

HYDROGEN BONDS;

EID: 84881128796     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp403837z     Document Type: Article

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