Accurate heats of formation and acidities for H3PO4, H2so4, and H2CO3 from Ab initio electronic structure calculations

International Journal of Quantum Chemistry

Volumn 102, Issue 5 SPEC. ISS., 2005, Pages 775-784

  Alexeev, Yuri ^a   Windus, Theresa L ^a   Zhan, Chang Guo ^b   Dixon, David A ^c  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b University of Kentucky   (United States)

^c UNIVERSITY OF ALABAMA   (United States)

Author keywords

Coupled cluster (CCSD(T)) gas phase acidity; Solution phase acidity; Solvation complete basis set

Indexed keywords

ATOMIZATION; CARRIER CONCENTRATION; ELECTRONIC STRUCTURE; EXTRAPOLATION; FUNCTIONS; GEOMETRY; NITRIC ACID; SOLUTIONS; SULFURIC ACID; VIBRATIONS (MECHANICAL);

COUPLED CLUSTER (CCSD(T)) GAS PHASE ACIDITY; HEAT OF FORMATION; SOLUTION PHASE ACIDITY; SOLVATION COMPLETE BASIS SET;

PHOSPHORIC ACID;

EID: 17644372380     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20359     Document Type: Article

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