✦ LIBER ✦

Theoretical probation of FClCO⋯Cl2 molecular complex: Post Hartree-Fock studies on molecular structures, stabilities and vibrational harmonic frequencies

✍ Scribed by Andrzej Nowek; Shirisha Reddy; Jerzy Leszczyński

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 502 KB
Volume: 231
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01279-2

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✦ Synopsis

Potential energy surfaces of the weak FClCOX12 complex were studied using ab initio post Hartree-Fock theory at the MP2 and MP4 levels with 6-3 11 G(d) and 6-3 11 G (2d) basis sets. Two minimum energy conformations, first-order transition state and two second-order transition structures were found. The minimum energy forms (C and T) are separated by a small (less than 0.5 kcal/mol) barrier. At the MP2/6-31 lG(d) level their relative stabilities amount to -0.63 and -0.60 kcal/mol for C and T conformers, respectively, where at the MP2 /6-3 11 G (2d) approximation stabilities of both forms rise to -1.09 and -1.2 1 kcal/mol. The harmonic vibrational frequencies were calculated and compared with available experimental data.

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Post-Hartree-Fock and DFT level studies

Post-Hartree-Fock and DFT level studies on the Cl2CO … Cl2 complex: Accurate molecular parameters, harmonic vibrational frequencies, and interaction energies

✍ Andrzej Nowek; Jerzy Leszczýnski 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 497 KB

The C1,CO ... C1, 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 ch