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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Large basis set calculations using Brueckner theory
TL;DR: In this paper, the Brueckner doubles method was used to calculate equilibrium geometries and harmonic vibrational frequencies for HF, N2, H2O, NH3, CH4, HCN, H 2CO, NNO, and O3.
Journal ArticleDOI
Dynamic (hyper)polarizabilities of the ozone molecule: Coupled cluster calculations including vibrational corrections
TL;DR: It was found that the inclusion of connected triple excitations is important, especially for a reliable description of the hyperpolarizabilities, and results showed that the pure vibrational correction is relevant for the dc-Pockels effect, dc-second harmonic generation, intensity dependent refractive index, and dc-Kerr effect nonlinear optical processes.
Journal ArticleDOI
Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory
TL;DR: In this paper, the second-order generalized Van Vleck perturbation theory with respect to nuclear perturbations is presented, as well as illustrative calculations on model problems, and it is shown that the modification of the energy denominator, which addresses the so-called intruder-state problem of MRPT, is analytically differentiable and only requires use of matrices available, or directly obtainable, from the underlying multiconfigurational self-consistent field calculation.
Journal ArticleDOI
Isotopic fractionation in the formation of ozone and of carbon dioxide
TL;DR: In this article, an explanation for the observed enrichment of the symmetric isomer OXO of heavy ozone (X being used to denote a heavy O atom) was proposed, where the energized complex may undergo a flip in which one of the end atoms ceases to be effectively bound to the central atom and becomes effectively bound with the other end atom.
Journal ArticleDOI
Exact geometries from quantum chemical calculations
Dieter Cremer,Elfi Kraka,Yuan He +2 more
TL;DR: In this paper, the correlation consistent basis sets cc-pVDZ, cc-PVTZ, and cc-VQZ were systematically applied and calculated geometries extrapolated to the limit of an infinitely large basis set.
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.
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Infrared spectra of 16O3 and 18O3: Darling and Dennison resonance and anharmonic potential function of ozone
Alain Barbe,C. Secroun,P. Jouve +2 more