The infrared spectra of NH3⋅H2O and ND3⋅D2O at 100 K

Autor:	Mohamed Refaat Shehata, John E. Bertie
Rok vydání:	1985
Předmět:	Crystal Dipole Deuterium Hydrogen Impurity Chemistry Molecular vibration Intermolecular force General Physics and Astronomy Infrared spectroscopy chemistry.chemical_element Physical and Theoretical Chemistry Atomic physics
Zdroj:	The Journal of Chemical Physics. 83:1449-1456
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.449430
Popis:	The infrared spectra of ND3⋅D2O and hydrogen or deuterium impurity in NH3⋅H2O or ND3⋅D2O at 100 K are reported for the first time. Their interpretation is aided by a D2h pseudosymmetry caused by the heavy atoms being nearly coplanar in the P212121, D42, crystal. No evidence of the possible disorder of the hydrogen atoms is observed. Oriented gas model calculations gave the approximate relative intensities of the unit cell components of the molecular vibrations. The site splitting and correlation splitting are comparable for ν3 and, probably, ν4 of ammonia; three unit cell components are observed instead of the six predicted under D2, three components being calculated to have near‐zero intensity. The symmetric deformation of ammonia, ν2, yields two unit cell modes with significant intensity, separated by 37 cm−1 for NH3 and 23 cm−1 for ND3. The isotope frequency ratio for ν2 is lower thanfor any other mode, so this large splitting must be due to intermolecular coupling, probably transition dipolar in origi...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::37de1fcf33f1613a7bfa7d1742053be5 https://doi.org/10.1063/1.449430 Zobrazit plný text záznamu