๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Heat of formation of the hydroperoxyl radical (HO 2 ) determined using density functional theory

โœ Scribed by Sicilia, E.; Russo, N.


Book ID
121459260
Publisher
Taylor and Francis Group
Year
1992
Tongue
English
Weight
207 KB
Volume
76
Category
Article
ISSN
0026-8976

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


An accurate determination of the HO2 hea
โœ Charles W. Bauschlicher Jr.; Harry Partridge ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 482 KB

The heat of formation of HO2 has been determined using highly accurate ab initio calculations. Our computed value is 3.5 +0.5 kcal/mol at 0 K (or 2.8kO.5 kcal/mol at 298 K). The accuracy of the current result is estimated on the basis of calibration calculations on Hz, OH, H,O, 02, and H202, which a

The determination of hyperpolarisabiliti
โœ Susan M. Colwell; Christopher W. Murray; Nicholas C. Handy; Roger D. Amos ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 692 KB

The theory for the calculation of the static polarisability (Y and hyperpolarisahility fi using density functional theory is presented. In particular the computational implementation of the coupled-perturbed Kohn-Sham equations is discussed. Calculations on CH20 and CHsCN are reported using large b

The determination of magnetisabilities u
โœ Susan M. Colwell; Nicholas C. Handy ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 553 KB

The theory for the calculation of magnestisabilities using current density functional theory is presented, following on from the original theory of Vignale, Rasolt and Geldart. It is shown that a Hellmann-Feynman identity holds for the first derivative of the energy with respect to a magnetic field.