𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Accurate ab initio scf energy curves for the lowest electronic states of co2/co−2

✍ Scribed by Walter B. England

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
623 KB
Volume
78
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Accurate ab imtio SCF calculations show that CO; rs metastable, with an electron affinity that is significantly larger in magnitude than previously calculated. C av group vibratronal frequencies and a barrier height for autodetachment arc determined for CO;. Agreement with experiment is good.

The carbon dioxide negative ion radical is isoelectronic with NO,. These molecules belong to the group C,, and their valence shells may be expressed 3a:4a?5a:6a~2b$3b~4bflb~la~, 2A1 .

(1)

The carbon dioxide molecule belongs to D,,, and its valence shell may be expressed

📜 SIMILAR VOLUMES

Accurate ab initio calculations for the
Accurate ab initio calculations for the ground states of N2, O2 and F2
✍ Stephen R. Langhoff; Charles W. Bauschlicher Jr.; Peter R. Taylor 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 548 KB

Spectroscopic constants and dissociation energies for the ground states of N2, O2 and F2 determined at the CAS SCF MRCI correlation level are in excellent agreement with experiment when very large primitive valence and polarization one-particle Gaussian basis sets are employed. The dissociation ener

Ab initio study of the HeAr+ ion: potent
Ab initio study of the HeAr+ ion: potential energy curves for the lowest states, spin-orbit coupling and predissociation rates
✍ Bernhard Gemein; Sigrid D. Peyerimhoff 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 592 KB

Multi-reference configuration interaction calculations are carried out for the three lowest states, X \*Z+, A \*IT and B ?Z+, of the HeAr+ ion. The spin-orbit interaction between the Born-Oppenheimer states X ?Z+ and A 21T is calculated up to second order by employing the Breit-Pauli Hamiltonian. Th

A potential energy surface for the elect
A potential energy surface for the electronic ground state of CO2
✍ Yuhui Lu; Daiqian Xie; Guosen Yan 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 168 KB 👁 2 views

The potential energy surface for the electronic ground state of CO 2 is refined by means of a two-step variational procedure using the exact rovibrational Hamiltonian in the bond length-bond angle coordinates. In the refinement, the observed rovibrational energy levels for J = 0-4 below 16,000 cm -1