✦ LIBER ✦

High level ab initio and density functional theory study of bond dissociation energy and enthalpy of formation for hypochloric and hypobromic acids

✍ Scribed by Branko S. Jursic

Book ID: 114143386
Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 71 KB
Volume: 467
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(98)00491-6

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional theory and ab initio

Density functional theory and ab initio study of bond dissociation energy for peroxonitrous acid and peroxyacetyl nitrate

✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 435 KB

High level ab initio and a hybrid densit

High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl

✍ Branko S. Jursic 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 60 KB

High level ab initio and density functio

High level ab initio and density functional theory study of bond selective dissociation of CH3SH and CH3CH2SH radical cations

✍ Branko S. Jursic 📂 Article 📅 1998 🏛 Springer 🌐 English ⚖ 75 KB

Computation of bond dissociation energy

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

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 130 KB 👁 2 views

The geometries and S᎐H, S᎐S, and S᎐C bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were Ž . Ž calculated with both ab initio ROHF and MP2 , hybrid BHandH, BHandHLYP, . Ž . Becke3LYP and Becke3P86 , and nonlocal BLYP and

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

✍ Branko S. Jursic 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 155 KB 👁 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

Calculation of bond dissociation energie

Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods

✍ Branko S. Jursic; Robin M. Martin 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 475 KB 👁 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