✦ LIBER ✦

On the OCS2 Singlet potential energy surface

✍ Scribed by Lars Carlsen

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 417 KB
Volume: 3
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540030105

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The reaction between atomic oxygen and carbon disulfide is predicted to lead to at least two primary products, which are the dithiiranone (1) and the oxathiirane‐thione (2) and/or the carbon disulfide S‐oxide (4). The possible intramolecular equilibria 1 ⇄ 2, 1 ⇄ 3, 2 ⇄ 4, and 2 ⇄ 5 as well as the fragmentations of the possible intermediates 1–5 have been studied theoretically within the semiempirical CNDO/B framework as conceivable ground‐state reactions. On the basis of MO correlations and potential energy changes along the reaction paths, supplementary with previously reported experimental data, the single molecular transformations and the eventual product formations are discussed.

📜 SIMILAR VOLUMES

Lowest Singlet and Triplet Potential Ene

Lowest Singlet and Triplet Potential Energy Surfaces of S2N2.

✍ Robert C. Mawhinney; John D. Goddard 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 53 KB

## Abstract For Abstract see ChemInform Abstract in Full Text.

Isomerization Mechanisms of C5H2 on the

Isomerization Mechanisms of C5H2 on the Triplet and Singlet Potential Energy Surfaces

✍ Zhang Cong-Jie; Zhang Li-Ling; Cao Ze-Xing; Zhang Qian-Er 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 269 KB

Theoretical Characterization of Photoiso

Theoretical Characterization of Photoisomerization Channels of Dimethylpyridines on the Singlet and Triplet Potential Energy Surfaces

✍ Zexing Cao; Qianer Zhang; Sigrid D. Peyerimhoff 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 224 KB 👁 1 views

Photoexcitations and photoisomerizations due to low-lying np\* and pp\* excited states of dimethylpyridines are investigated by density functional theory, CASSCF, CASPT2 and MRCI methodologies. Mechanistic details for the formation of Dewar dimethylpyridines and the interconversions of dimethylpyrid

A Theoretical Characterization of the Ph

A Theoretical Characterization of the Photoisomerization Channels of 1,2-Cyclononadienes on both Singlet and Triplet Potential-Energy Surfaces

✍ Ming-Der Su 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 654 KB

The H2O++ Ground State Potential Energy

The H2O++ Ground State Potential Energy Surface

✍ P.R. Bunker; Ota Bludsky; Per Jensen; S.S. Wesolowski; T.J. Van Huis; Y. Yamaguc 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 97 KB

At the correlation-consistent polarized-valence quadruple-zeta complete active space self-consistent field second-order configuration interaction level of ab initio theory (cc-pVQZ CASSCF-SOCI), we calculated 129 points on the ground electronic state potential energy surface of the water dication H(

The Potential Energy Surface of Hydrogen

The Potential Energy Surface of Hydrogen Sulfide

✍ Oleg L. Polyansky; Per Jensen; Jonathan Tennyson 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 128 KB

We report here a refinement of the potential energy surface for the electronic ground state of the H 2 32 S molecule in a least-squares fit to experimental spectroscopic data. The calculations are carried out by combining an exact kinetic energy (EKE) approach to the calculation of the rotation-vibr