Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

Journal of Physical Chemistry A

Volumn 111, Issue 36, 2007, Pages 8753-8765

  Khaliullin, Rustam Z ^a,b   Cobar, Erika A ^b,c   Lochan, Rohini C ^a,b   Bell, Alexis T ^a,d   Head Gordon, Martin ^a,b  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

^d University of California

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; DECOMPOSITION; MOLECULAR ORBITALS; MONOMERS; OPTIMIZATION; POLARIZATION;

CHARGE-TRANSFER ENERGY; ENERGY DECOMPOSITION ANALYSIS (EDA); ENERGY LOWERING; INTERMOLECULAR INTERACTION ENERGIES;

MOLECULAR INTERACTIONS;

ALKENE; BORANE DERIVATIVE; METHANE; RHENIUM; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; DIMERIZATION; HYDROGEN BOND; THERMODYNAMICS;

ALKENES; BORANES; DIMERIZATION; HYDROGEN BONDING; METHANE; MODELS, CHEMICAL; RHENIUM; THERMODYNAMICS; WATER;

EID: 34848820892     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp073685z     Document Type: Article

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