ITEM METADATA RECORD
Title: COMMENT ON THE ACCURATE THEORETICAL DETERMINATION OF HEATS OF FORMATION
Authors: SANA, M ×
Nguyen, Minh Tho #
Issue Date: 1992
Publisher: ELSEVIER SCIENCE BV
Series Title: Chemical Physics Letters vol:196 issue:3-4 pages:390-396
Conference: date:UNIV LOUVAIN,DEPT CHEM,B-3001 LOUVAIN,BELGIUM
Abstract: Different theoretical approaches in determining heats of formation (DELTA-H(f)) at the chemical accuracy level (+/-kcal/mol) are commented on. We show that calculations at the MP4SDTQ/6-311 + + G(3df, 2p) level of molecular orbital theory reproduce experimental results best. Accurate determination of DELTA-H(f) also depends on the choice of working reactions. It is shown that, in a large number of cases, the additivity assumption of basis set extensions does not hold and that the quadratic configuration interaction QCISD(T) method does not lead to any significant improvement with respect To DELTA-H(f) obtained from the perturbative MP4SDTQ treatment.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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