High-level Ab initio predictions of the energetics of m CO 2·(H 2O) n (n = 1-3, m = 1-12) clusters

Journal of Physical Chemistry A

Volumn 116, Issue 39, 2012, Pages 9718-9729

  Thanthiriwatte, K Sahan ^a   Duke, Jessica R ^a   Jackson, Virgil E ^a   Felmy, Andrew R ^b   Dixon, David A ^a  

^a UNIVERSITY OF ALABAMA   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO PREDICTION; ELECTRONIC STRUCTURE CALCULATIONS; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; HYDROGEN BONDING INTERACTIONS; LEWIS ACID-BASE; LEWIS ACID-BASE INTERACTION; MOLECULAR ORBITAL THEORY; NMR CHEMICAL SHIFTS; RING CONFIGURATION; STRETCHING FREQUENCY; WATER MOLECULE; WEAK HYDROGEN BOND;

BINDING ENERGY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MOLECULAR ORBITALS; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OLIGOMERS;

CARBON DIOXIDE;

EID: 84867090031     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp306594h     Document Type: Article

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