An extensive computational study of the meal electron affinity was performed using the ลฝ . ab initio and density functional theory DFT methods. HF, MP2, MP3, MP4, QCISD, and ลฝ . QCISD T was used as computational methods, while the hybrid, local, and nonlocal DFT methods with the LYP, P86, PW91, and
Computation of some ionization potentials for second-row elements by ab initio and density functional theory methods
โ Scribed by Branko S. Jursic
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 132 KB
- Volume
- 64
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
โฆ Synopsis
Four ionization potentials of elements from the second row of the ลฝ periodic table were computed with ab initio HF,
๐ SIMILAR VOLUMES
The geometries and SแH, SแS, and SแC bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were ลฝ . ลฝ calculated with both ab initio ROHF and MP2 , hybrid BHandH, BHandHLYP, . ลฝ . Becke3LYP and Becke3P86 , and nonlocal BLYP and
Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to
The reaction energy profile for H q OH ยฌ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the ลฝ . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th