Effects of vibrational averaging on coupled cluster calculations of spin-spin coupling constants for hydrocarbons

Molecular Physics

Volumn 110, Issue 19-20, 2012, Pages 2321-2327

  Sneskov, Kristian ^a   Stanton, John F ^b  

^a AARHUS UNIVERSITY   (Denmark)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

coupled cluster; hydrocarbons; spin spin coupling; vibrational averaging

Indexed keywords

BASIS SETS; CARBON-CARBON BOND; COUPLED CLUSTERS; COUPLED-CLUSTER CALCULATIONS; COUPLED-CLUSTER THEORY; FERMI-CONTACT; IN-SILICO; NORMAL COORDINATE; SECOND ORDERS; SPIN ORBITS; SPIN-SPIN COUPLING CONSTANTS; SPIN-SPIN COUPLINGS; TAYLOR EXPANSIONS; VIBRATIONAL AVERAGING; VIBRATIONAL CONTRIBUTIONS; VIBRATIONAL CORRECTIONS; VIBRATIONAL EFFECTS; VIBRATIONAL MOTIONS; ZERO-POINT;

ACETYLENE; CLUSTER ANALYSIS; ELECTRONIC PROPERTIES; ESTIMATION; ETHANE; ETHYLENE; HYDROCARBONS; LIGHTING; MOLECULES; ORGANIC COMPOUNDS; PROPANE;

NUMERICAL METHODS;

EID: 84868355198     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.678904     Document Type: Article

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