𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The structure and vibrational frequencies of the ArHN2+ complex

✍ Scribed by M. Kolbuszewski

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
394 KB
Volume
244
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

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 approximately 3000 and 13000 cm-1 with respect to dissociation to Ar + HN~-and ArH++ N2, respectively. The most intense infrared transition is expected to be the H-N stretch around 2330 cm-i.

πŸ“œ 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 πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 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 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

The vibrational frequencies of CH2OH
The vibrational frequencies of CH2OH
✍ Charles W. Bauschlicher Jr.; Harry Partridge πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 344 KB