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Theoretical calculation of the Huggins band of ozone

✍ Scribed by F. Le Quéré; C. Leforestier

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
384 KB
Volume
189
Category
Article
ISSN
0009-2614

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✦ Synopsis

A 3D quantum calculation is used to compute relative positions and intensities of the lines in the Huggins band of the ozone UV spectra. The calculation involves the recently computed ab initio 'Bz electronic state of Yamashita and Morokuma. The results confirm that this transition is responsible for the Huggins band and show the very good quality of potential energy surface.

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Theoretical investigation of the cyclic
Theoretical investigation of the cyclic conformer of ozone
✍ Shingkuo Shih; Robert J. Buenker; Sigrid D. Peyerimhoff 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 868 KB

Ab initio SCF and CI calculations xc reported which find the cyclic conformer of czone to Iic 16 kczl/mole above the preferred (open-chain) form of this substance. Polarization functions ir! the A0 basis set are found to be quite important in this dctcrmination, strongly favorin g the cyclic species