The equilibrium structure of the ammonia dimer has been investigated with density functional and MP2 calculations. We used Slater-and Becke-exchange functionals combined with correlation functionals as recommended by Vosko-Wilk-Nusair, by Perdew, and by Lee-Yang-Parr, respectively. The potential ene
Structures, energetics and vibrational frequencies of zeolitic catalysts: a comparison between density functional and post-Hartree-Fock approaches
β Scribed by Jumras Limtrakul; Duangkamol Tantanak
- Book ID
- 113258751
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 977 KB
- Volume
- 358
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
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
amine group, presents a distinct challenge. The relative energy of this conformer is extremely sensitive to the basis set, the level of correlation, or the functional used. The widely used BP86, PP86, and BP91 nonlocal functionals overestimate the strength of the hydrogen bond and predict that this