✦ LIBER ✦

Refined Theoretical Estimates of the Atomization Energies and Molecular Structures of Selected Small Oxygen Fluorides

✍ Scribed by Feller, David; Peterson, Kirk A.; Dixon, David A.

Book ID: 126947077
Publisher: American Chemical Society
Year: 2010
Tongue: English
Weight: 395 KB
Volume: 114
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp908128g

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The reaction of atomic oxygen with metha

The reaction of atomic oxygen with methanethiol. A theoretical study of the structures and the potential energy surface

✍ Yan-Tyng Chang; Gilda H. Loew 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 556 KB

Ab initio calculations at the Hartree-Fock, MP2 and MP4 levels were performed to find structures of the equilibrium and transition states and the reaction energies and energies of activation of several competing reaction pathways of O (3P)+CH3SH. A 6-31G\* basis set was used in all calculations. The

Reactivity of Atomic Cobalt with Molecul

Reactivity of Atomic Cobalt with Molecular Oxygen: A Combined IR Matrix Isolation and Theoretical Study of the Formation and Structure of CoO 2

✍ Danset, Delphine; Alikhani, Mohammad E.; Manceron, Laurent 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 134 KB

Vibrational spectrum and molecular struc

Vibrational spectrum and molecular structure of triphenylamine monomer: A combined matrix-isolation FTIR and theoretical studyElectronic supplementary information (ESI) available: Fig. S1 provides atom numbering and Table S1 optimized geometry parameters and rotational constants for the TPA molecule. Table S2 provides a list of calculated frequencies and descriptions for fully symmetrical (A1) vibrations in the TPA monomer. Figs. S2?S4 present changes in the TPA molecule geometry during potential energy scans with different symmetry restrictions.See http://www.rsc.org/suppdata/cp/b3/b306489a/

✍ Reva, Igor; Lapinski, Leszek; Chattopadhyay, Nitin; Fausto, Rui 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 155 KB