Infrared spectra of 16O3 and 18O3: Darling and Dennison resonance and anharmonic potential function of ozone

Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone

“…They employed a CAS in which all 2p orbitals in three oxygen atoms are active ͓12 electrons in 9 spatial orbitals, CAS͑12,9͔͒. The CASSCF vibrational frequencies were underestimated in comparison with experiment 5,6 while they were qualitatively correct in terms of the order of frequencies. Yamaguchi et al 7 showed that the two-configuration SCF ͑TCSCF͒ method performed much better than the Hartree Fock for the molecular structure, but failed to give a correct ordering of the symmetric stretching mode, 1 , and asymmetric stretching one, 3 .…”

“…Earlier works are mostly based on the configuration interaction ͑CI͒ approach. [1][2][3][4][5][6] Hay et al made pioneering contributions to the study of the electronic structure of ozone. 1,2 Considering the orbital issue, Adler-Golden et al 4 reported complete active space self-consistent field ͑CASSCF͒ results on the potential energy surface and spectroscopic constants of ozone.…”

Development of Atmospheric Infrared Emission Models

“…Higher-N bands of ozone have yet to be identified in the IR. An extrapolation from N=4 was performed using the quadratic Darling-Dennison formula derived by Barbe et al 72 in 1974. The results are in good agreement with the N=5 band centers reported in COCHISE.…”

Effects of the transition dipole moment function on the dynamics of ozone photodissociation: an exact 3D quantum mechanical study

“…(7) of that paper) as the eigenstate WE i . This function was obtained by ®tting the numerical solution for the eigenstate of the BSJ PES [23]. The time-dependent wavepacket Ut is obtained by the time evolution of the IWP U0 on the upper electronic state, using the formula Ut expÀiHt= hU0, where H stands for the Hamiltonian of the parent molecule moving on the upper electronic state.…”

“…Three analytical potential energy surfaces (PESs) [5,11,12] experimentally derived BSJ PES [23] was also used preferably in some dynamical calculations [6,7,13± 16]. All the dynamical calculations reported to date reproduced well the broad background peak of the absorption spectrum (or the initial fast decay of the autocorrelation function), however, only few of them [5±9,17] were successful in reproducing the weak structures of the absorption spectrum (or the recurrence peaks of the autocorrelation function) qualitatively [5,8,17] and near quantitatively [6,7,9].…”