𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the lowest electronic states of the C2F radical

✍ Scribed by Riccardo Tarroni; Paolo Palmieri; Pavel Rosmus

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
571 KB
Volume
60
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

The adiabatic energy surfaces of the lowest three electronic states [211(2A' and 'A")] and 'X+ ['A] of the C,F radical were investigated by the Hartree-Fock multiconfiguration self-consistent field (HF-MCSCF) ab initio method using a large set of atomic natural orbitals (ANO) and an extended configuration space, and the results were shown to be in agreement with the predictions of valence theory for this radical. The electronic ground state was found to have a bent equilibrium structure, hence contradicting the Walsh rule which predicts for the isoelectronic molecules a 'n linear state. The three states were found to be nearly degenerate and the potential energy surfaces of the two lowest electronic states exhibit an avoided crossing at an energy -2000 cm-' above the ground-state minimum, lower than the highest vibrational fundamental. The strong adiabatic interaction which is responsible for the ordering of the electronic states and their equilibrium geometry involves not only the bending coordinate as normally found for Renner-Teller pairs of states, but also the C---C stretching coordinate, due to the near degeneracy of the 2Xc and the 'n lowest electronic states at linear geometries. 0 1996

πŸ“œ SIMILAR VOLUMES

Can the lowest two electronic states of
Can the lowest two electronic states of Si2 be ordered?
✍ H.P. LΓΌthi; A.D. McLean πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 452 KB

Second-order configuration interaction (SOCI) calculations on Si, and Cz in their lowest 3Xg and 311U states, combined with experimental data for Cz, lead to a prediction of a near certain '2; Siz ground state with r,= 18Ok 200 cm-'. Enough computed information is now available to guide an experimen

The Electronic States of the Pentatetrae
The Electronic States of the Pentatetraene Radical Cation
✍ Gerhard Bieri; James D. Dill; Edgar Heilbronner; John P. Maier; Jean L. Ripoll πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 German βš– 420 KB

## Abstract HeIΞ± excited photoelectron spectra of pentatetraene and the inferred ionization energies are reported. The first band has a characteristic __Franck__‐__Condon__ envelope similar to the first photoelectron bands of allene and butatriene. The four bands found below 16 eV ionization energy

Ab initio calculations of small hydrides
Ab initio calculations of small hydrides including electron correlation. The two lowest states of the BH2 radical
✍ Volker Staemmler; Martin Jungen πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 424 KB

Very acc~atc ab initio calculations using gaussian basis sets and including valence shell correlation axe performed for the potential energy surfaces of the two lowest states of the BH? radical. The calculated molecuku properties are in good agreement with experimental results except for tk O-O tran

A theoretical investigation of the two l
A theoretical investigation of the two lowest electronic states of HC2NC+
✍ M. Horn; P. Botschwina; R. Oswald πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 528 KB

Near-equilibrium four-dimensional potential energy surfaces (stretching coordinates only) have been calculated for the two lowest electronic states of HC,NC+ (B'II and A 'X). With a large dipole moment of A= -4.33 D and a B0 value of 4949( 10) MHz, the 3 \*l-l state appears to be a suitable candidat