𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The structure and vibrational frequencies of crystalline nitric acid

✍ Scribed by Ismael K Ortega; Rafael Escribano; Delia Fernández; Vı́ctor J Herrero; Belén Maté; Alicia Medialdea; Miguel A Moreno

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
190 KB
Volume
378
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio calculations and reflection-absorption infrared (RAIR) spectroscopy have been used for the study of the structure and vibrational frequencies of crystalline nitric acid. The crystallographic data on the unit cell structure have been refined and the vibrational frequencies of the crystal have been determined in the calculation. A good general coincidence is found between the location of the calculated vibrational frequencies and the absorption bands in the IR spectra. Some discrepancies with previous empirical assignments are discussed. The results provide a useful base to support studies of more complex hydrous phases of nitric acid of great relevance for atmospheric chemistry.

📜 SIMILAR VOLUMES

The structure and vibrational frequencie
The structure and vibrational frequencies of NH2NO
✍ John A. Harrison; Robert G.A.R. Maclagan; Andrew R. Whyte 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 428 KB

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

On the structure and vibrational frequen
On the structure and vibrational frequencies of C24
✍ Jan M.L. Martin; Jamal El-Yazal; Jean-Pierre François 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 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