ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The Cl2CO … Cl2 complex was studied using ab initio post-Hartree-Fock theory at the MP2 and MP4 levels and, for comparison, the DFT method with 6-311G(2d), 6-311 + G(2d), and Sadlej's medium-size polarized (MSPBS) basis sets. A potential energy search recovered a planar minimum-energy structure characterized by a bent conformation. For this weakly bound complex, the interaction energy corrected for the basis set superposition error amounted to - 0.88, - 1.09, - 1.43, and - 0.38 kcal/mol at the MP4(SDTQ)/6-311G(2d), MP4(SDTQ)/6-311 + G(2d), MP4(SDTQ)/MSPBS, and DFT(Becke3LYP)/6-311 + G(2d) levels of theory, respectively. Two highly symmetrical forms, linear and T-shaped, correspond to transition-state conformers. The analysis of harmonic vibrational frequencies and potential energy distribution was performed at the MP2 and DFT levels with the 6-311 + G(2d) basis set. © 1996 John Wiley & Sons, Inc.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
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