Hartree Fock and post Hartree Fock studies on cis trans equilibrium of fluoroformyl hypofluorite FC O OF reliability of predicted thermodynamic properties and molecular structures
作者:
ANDRZEJ NOWEK,
JERZY LESZCZYNSKI,
期刊:
Molecular Physics
(Taylor Available online 1996)
卷期:
Volume 89,
issue 5
页码: 1445-1454
ISSN:0026-8976
年代: 1996
DOI:10.1080/002689796173282
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A Hartree–Fock and post-Hartree–Fock study on thecis–transequilibrium of fluoroformyl hypofluorite, FC(O)OF, is presented. Pople's split-valence double- and triple-zeta quality basis sets, augmented with sets of polarization and diffuse functions (6-31G(d), 6-311G(d), 6-311G(2df) and 6-311+G(2df)), correlation consistent polarized valence triple-zeta Dunning's (aug-cc-pVTZ), and medium-size polarized Sadlej's (MSPBS) basis sets were used at the HF and at the MP2, MP4(SDQ), MP4(SDTQ), CCSD, CCSD(T), and DFT correlated levels. For all applied methods,trans-FC(O)OF is predicted to be more stable than thecisisomeric form, in agreement with experimental data. ΔE(cis⇒trans) values range from – 1•70(CCSD/6-311G(d)) to –0•16 kcal mo1-1(DFT/6-311G(d)) and thecis–transbarrier height ranges from 9•60 (MP2/6-311G (2df)) to 8•56 kcal mo1-1(MP4(SDQ)/6-311+G(2df)). Reliable geometries and IR harmonic vibrational frequencies were obtained using the DFT model with the Becke–Lee–Yang–Parr exchange-correlation potential.
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