๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods

โœ Scribed by Branko S. Jursic

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
130 KB
Volume
62
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

โœฆ Synopsis

The geometries and SแŽH, SแŽS, and SแŽC 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 BP86 density functional theory ลฝ . ลฝ . DFT methods. In all studies the 6-31 q G d basis set is used. The computed results are compared to the experimentally obtained values, targeting the selection of a suitable ab initio or DFT method for the study of these systems.

๐Ÿ“œ SIMILAR VOLUMES

Calculation of bond dissociation energie
Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods
โœ Branko S. Jursic; Robin M. Martin ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 475 KB ๐Ÿ‘ 2 views

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

Electron affinities of metals computed b
Electron affinities of metals computed by density functional theory and ab initio methods
โœ Branko S. Jursic ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 137 KB ๐Ÿ‘ 2 views

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

The computation of the potential energy
The computation of the potential energy surface for H2 + OH โ†’ H2O + H using ab initio and density functional theory methods
โœ Branko S. Jursic ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 137 KB ๐Ÿ‘ 2 views

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

High level of ab initio and density func
High level of ab initio and density functional theory evaluation of the CO bond dissociation energies in the dimethyl ether anion
โœ Branko S. Jursic ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 155 KB ๐Ÿ‘ 2 views

The computational study of four possible first steps for the Wittig rearrangement of the dimethyl ether anion was investigated with a highly accurate complete basis set ab initio and density functional theory method. The initial step in all of these pathways is the C-O bond breaking. The energies fo

An accurate evaluation of activation bar
An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high-level G1 and G2 ab initio methods
โœ Branko S. Jursic ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 146 KB ๐Ÿ‘ 2 views

The activation barriers for computationally difficult radical abstraction reactions with small radicals were studied with Becke's 88 density functional theory ลฝ . DFT and G1 and G2 ab initio methods. Although many DFT methods produced negative activation barriers, Becke's 88 DFT methods generated ac