𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A theoretical study of the low-lying excited states of ozone

✍ Scribed by Piotr Borowski; Markus Fülscher; Per-Åke Malmqvist; Björn O. Roos

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
689 KB
Volume
237
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

A theoretical study has been performed on the five lowest excited states of the ozone molecule using multiconfigurational second-order perturbation theory (CASPT2). The predicted order of states is: 3A 2 (T O = 1.15 eV), 3B 2 (T O = 1.33 eV), 3B 1 (T O ---1.33 eV), 1A 2 (T O = 1.44 eV) and 1B 1 (T O = 1.88 eV). Corresponding experimental data are: 1.18, 1.30, 1.45, 1.58, and 2.05 eV, respectively. Equilibrium geometries, harmonic frequencies of symmetric vibrations, and vertical excitation energies are also reported. The dissociation limit D e for the ground state of ozone is found to be 1.08 eV, in agreement with the experimental value (1.13 eV). The calculations make use of a modified Fock operator in the CASPT2 theory. Relative energies of states with a different number of open shells are substantially improved. The modified CASPT2 method was checked by calculating spectroscopic constants of the oxygen molecule.

📜 SIMILAR VOLUMES

Theoretical study of the low-lying state
Theoretical study of the low-lying states of MgN2+
✍ Philippe Maitre; Charles W. Bauschlicher Jr. 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 525 KB

The structure, harmonic frequencies and binding energies of the low-lying states of MgN$ have been computed at the multireference con&nation interaction level of theory. The charge-quadrupole interaction results in a linear 'Z+ ground state of MgN: , as expected. The excited states can arise from ei

Theoretical study of the low-lying elect
Theoretical study of the low-lying electronic states of MgH
✍ M.L. Sink; A.D. Bandrauk; W.H. Henneker; H. Lefebvre-Brion; G. Raseev 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 480 KB

Ab initio CI calculations have been performed for the X \* Z', A \*R, and B' \*Z\* states of MgH, correlating ordy the three valence electrons. This procedure is found to give good agreement with experimental data. In particular, we fmd that the B' state is w&ly bound with re = 4.9 au and exhibits s

Theoretical results for the excited stat
Theoretical results for the excited states of ozone
✍ P.J. Hay; W.A. Goodard III 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 250 KB

On the basis of ab initio calculations (configuration interaction and generalized valence bond), we find eight excited states of ozone with vertical excitation energies less than 7 eV. Using these results the various experimental transitions are assigned. One state has an equilateral triangle as the