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Theoretical study of direct and water-assisted isomerization of formaldehyde radical cation. A comparison between density functional and post-Hartree-Fock approaches

✍ Scribed by Vincenzo Barone; Carlo Adamo

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 588 KB
Volume: 224
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00570-2

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✦ Synopsis

A recently introduced density functional incorporating gradient corrections and some Hartree-Fock exchange has been used to study the isomerixation of formaldehyde radical cation to its distonic form. Both direct and water-assisted mechanisms have been considered. Structural and energetic quantities computed by the new functional approach those provided by the much more expensive coupled cluster method and represent a significant improvement over the results obtained by standard density functionals and perturbative post-Hartree-Fock methods. Non-potential energy effects have also been considered, but their role is marginal.

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Theoretical study of direct and water-assisted isomerization of formaldehyde radical cation. A comparison between density functional and post-Hartree—Fock approaches (Chem. Phys. Letters 224 (1994) 432)

✍ V. Barone; C. Adamo 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 46 KB

Note that Becke actually uses the correlation functional for the uniform electron gas parametrized by Perdew and Wang [ 1 ] in place of the VWN one and a more recent gradient-correction due to the same authors [ 21. These changes have, however, only negligible consequences. The TZVP basis set used