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Oniom (MP2:PM3) study of C 60 –water complex
Author(s) -
Fomina Lioudmila,
Reyes Abraham,
Guadarrama Patricia,
Fomine Serguei
Publication year - 2003
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.10761
Subject(s) - oniom , basis set , chemistry , atomic orbital , lone pair , molecule , quantum chemical , oxygen atom , computational chemistry , electron , physics , organic chemistry , quantum mechanics
The ONIOM (MP2:PM3) model in combination with local implementation of MP2 single‐point energy evaluation was used to model the C 60 –water complex. In agreement with experimental data, stabilization of the complex can be described in terms of interaction between the lone electron pair of water oxygen and π*‐orbitals of fullerene with electron correlation being the most important contribution to the complex stabilization. It was found that for qualitatively correct description of C 60 –water complex geometry it is essential to have at least 12 carbon atoms of C 60 molecule and water molecule in high MP2 ONIOM layer and use a basis set of at least 6‐31+G( d,p ) quality. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004