Journal ArticleDOI
Coriolis interaction and anharmonic potential function of ozone from the microwave spectra in the excited vibrational states
Takehiko Tanaka,Yonezo Morino +1 more
TLDR
In this article, the microwave absorption spectra of ozone were identified in the excited vibrational states with v1 = 1, v2 = 1 and 2, and v3 = 1.About:
This article is published in Journal of Molecular Spectroscopy.The article was published on 1970-03-01. It has received 222 citations till now. The article focuses on the topics: Excited state.read more
Citations
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Complex Formation in Reactive and Inelastic Scattering: Statistical Adiabatic Channel Model of Unimolecular Processes III
M. Quack,Jürgen Troe +1 more
TL;DR: In this article, the statistical adiabatic channel model developed previously for unimolecular dissociation reactions is extended to describe bimolecular collisions proceeding via a strongly bound intermediate complex.
Journal ArticleDOI
Infrared spectra of 16O3 and 18O3: Darling and Dennison resonance and anharmonic potential function of ozone
Alain Barbe,C. Secroun,P. Jouve +2 more
TL;DR: In this article, the analysis of thirty-three vibrotational bands permits the observation of Darling and Dennison resonance and gives harmonic frequencies (cm−1): 16 ω 1 = 1134.9, 18 ω 2 = 716.0, 674.5, potential and force constants are calculated through second order.
Journal ArticleDOI
Geometries and energies of the excited states of O3 from ab initio potential energy surfaces
P. Jeffrey Hay,Thom H. Dunning +1 more
TL;DR: The geometries and relative energies of the nine lowest states of the ozone molecule have been determined in C2v symmetry from ab initio configuration interaction calculations in a [3s2p1d] contracted Gaussian basis as mentioned in this paper.
Journal ArticleDOI
Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals
Anna I. Krylov,C. David Sherrill +1 more
TL;DR: In this article, perturbative corrections to a spin-flip self-consistent field (SF-SCF) wave function are presented, and the results demonstrate that the second-order approximation to the more theoretically complete spin-orbital coupled-cluster model (truncated at double substitutions).
Journal ArticleDOI
Size-extensivity correction for the state-specific multireference Brillouin–Wigner coupled-cluster theory
TL;DR: In this article, a simple a posteriori correction for the state-specific multireference Brillouin-Wigner coupled-cluster (MR BWCCSD) theory is presented, which eliminates its size-extensivity error.
References
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Journal ArticleDOI
Calculation of inertia defect: Part I. General formulation
Takeshi Oka,Yonezo Morino +1 more
TL;DR: In this paper, a general formula for inertia defect of a molecule is presented following Nielsen's theory of vibration-rotation interaction, simplified by the use of general properties of 1 matrix which transforms the normal coordinates to the Cartesian coordinates.
Journal ArticleDOI
Equilibrium structure and potential function of sulfur dioxide from the microwave spectrum in the excited vibrational state
TL;DR: In this paper, the microwave spectra of the SO2 molecule were measured in the first excited states of all the normal vibrations as well as in the second excited state of the ν2 vibration.
Journal ArticleDOI
The Molecular Structure, Dipole Moment, and g Factor of Ozone from Its Microwave Spectrum
TL;DR: In this paper, four low-J rotational transitions of 0316 have been measured in the region from 42 to 118 kmc and the rotational spectroscopic constants found are A = 106,530.0±1.1 Mc, B = 13,349.06±0.06 Mc, C = 11,834.3±1 Mc.
Journal ArticleDOI
The infrared spectrum of ozone
David J. McCaa,John H. Shaw +1 more
TL;DR: In this article, 14 bands of ozone between 500 and 3300 cm −1 have been identified and values of the vibrational anharmonic constants determined and the integrated band absorptances of many of these bands have been measured from spectra of a 32-m path of ozone-oxygen mixtures containing up to 30 atm cm O ǫ near 25°C.
Related Papers (5)
Infrared spectra of 16O3 and 18O3: Darling and Dennison resonance and anharmonic potential function of ozone
Alain Barbe,C. Secroun,P. Jouve +2 more