𝔖 Bobbio Scriptorium
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Structure, energetics, and vibrational frequencies of the pyrazole-water complex

✍ Scribed by J. Limtrakul

Book ID
104952170
Publisher
Springer Vienna
Year
1993
Tongue
English
Weight
351 KB
Volume
124
Category
Article
ISSN
0026-9247

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πŸ“œ SIMILAR VOLUMES

The structure and vibrational frequencie
The structure and vibrational frequencies of the ArHN2+ complex
✍ M. Kolbuszewski πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 394 KB

The ArHN~ ion has been studied using correlated ab initio methods. Geometric structures, vibration frequencies and intensities have been computed using the MP2 method and large basis sets. The cluster is linear with the structure ArHNN and Ar-H distance of 1.835 A. The complex is bound by approximat

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The geometry of NHzNO has been optimised at the HF level of theory with basis sets ranging from STO-3G to 6-3 I 1 G\*\*. The lowest-energy structure is not planar as previously predicted. The geometry of NHzNO was optimised at the MP2/6-3 lG\*\* level of theory. The geometry of the planar structure

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On the structure and vibrational frequencies of C24
✍ Jan M.L. Martin; Jamal El-Yazal; Jean-Pierre FranΓ§ois πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 554 KB

Several structures of C24 have been studied using different density functional methods. Using the B3LYP (Becke 3parameter Lee-Yang-Parr) method, fingerprint-quality infrared spectra have been computed for all species. The computed geometries differ substantially from those obtained at the SCF level