## 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 oxathiiraneβthione (**2**) and/or the carbon disulfide __S__βoxide (**4**). The possible intramolecular equilibria **1** β **2, 1** β
The N2Ar potential energy surface
β Scribed by R. Candori; F. Pirani; F. Vecchiocattivi
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 406 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The potential energy surface for the NzAr system has been obtained assuming a spherical average interaction previously reported from this laboratory. The angular dependence has been assessed by a combined analysis of the integral and differcnriai scattering cross sections and some spectroscopic data. The potentiai energy SUriaCe is given via a prametriC modei.
A similar potential energ) surface for OzAr has been obtained with the same procedure_ This surface is an improvement of an earlier one, because it reproduces the differential total cross sections recently measured.
π SIMILAR VOLUMES
Potential energy surfaces for HgHz have been calculated using a nonempirical relativistic effective core potential incorporating configuration interaction by means of the CIPSI algorithm. Core valence polarization and correlation energy are included via a perturbative treatment. Spin-orbit coupling
## Abstract For Abstract see ChemInform Abstract in Full Text.
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(
Ab initio potential energy surfaces for N\*O, calculated with the CCSD (T) method using [4s, 3p, 2p, 1 f] and [ Ss, 4p, 2d, If] AN0 basis sets are reported. The predicted equilibrium geometry, force constants and harmonic frequencies are in gaod agreement with experiment. The calculated band origina