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Density functional theory study of formaldehyde oligomers
Author(s) -
Chaudhari Ajay,
Sahu Prabhat K.,
Lee ShyiLong
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20190
Subject(s) - pentamer , trimer , tetramer , binding energy , dimer , chemistry , basis set , density functional theory , formaldehyde , computational chemistry , atomic physics , physics , organic chemistry , enzyme , biochemistry
Hydrogen‐bonded formaldehyde oligomers (dimer to pentamer) are studied using density functional theory (DFT), the B3LYP method, and the 6‐311+G* basis set. Many‐body interaction energies are obtained to study the contribution of many‐body terms to binding energy. The basis set superposition error (BSSE)‐corrected total energies are −229.08170, −343.61410, −458.16660, and −572.70901 hartrees for dimer, trimer, tetramer, and pentamer, respectively, with corresponding binding energies −2.55, −4.86, −6.99, and −9.49 kcal/mol. Two‐body energies have been found to contribute significantly to the total binding energy in dimer to pentamer, whereas higher‐order interaction energies are negligible. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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