Bengt Nelander

Infrared spectrum of the water dimer in solid nitrogen. I. Assignment and force constant calculations

The infrared spectra of all isotopic water dimers containing H, D, 16O, and 18O have been studied between 4000 cm−1 and 250 cm−1 in solid nitrogen. H‐donating HDO has been observed. The assignment of Tursi and Nixon has been extended to HDO containing dimers. The assignment has been checked by force constant calculations.

Water in krypton matrices

Abstract The infrared spectrum of water (H2O, HDO, D2O) in krypton matrices has been studied. Bands due to rotating monomers, non-rotating monomers, nitrogen-induced bands, dimer bands and trimer bands are assigned. The results are compared with argon data.

On the structure of the water trimer. A matrix isolation study

The infrared spectra of several isotopomers of the water trimer have been studied in argon and krypton matrices. The results show that the trimer is cyclic, with three equivalent water molecules.

On the relative stabilities of H‐ and D‐bonded water dimers

The infrared spectra of water dimers formed from H2O, D2O, and HDO in krypton matrices have been recorded. Thermal equilibria between H‐ and D‐bonded dimers have been studied. D bonding is preferred, and H‐bonded dimers are approximately 60 cm−1 less stable than D‐bonded dimers. The energy difference seems to be due to the higher value of the intermolecular out‐of‐plane H‐bond shear vibration compared to the corresponding D‐bond vibration.

The acetylene-water complex. A matrix isolation study

Abstract Infrared spectra of argon matrices containing water and acetylene show that acetylene forms a hydrogen bond to water. C 2 HD can form either a hydrogen or a deuterium bond.

On the dimerization of carbon dioxide in nitrogen and argon matrices

Abstract The ir spectrum of carbon dioxide in solid nitrogen and solid argon has been studied. In nitrogen, the NN stretching vibration becomes ir-active in the presence of carbon dioxide. Concentration dependency and diffusion studies allow the identification of a carbon dioxide dimer in solid argon. In solid nitrogen no clear evidence for a dimer was obtained.

Infrared spectrum of the water formaldehyde complex in solid argon and solid nitrogen

Infrared spectra of the water formaldehyde complex in argon and nitrogen matrices have been obtained. The complex shifts of the water fundamentals clearly show that water forms a hydrogen bond with formaldehyde. HDO prefers to form a D bond, but a metastable H‐bonded complex is observed in nitrogen matrices below 20 K.

Infrared spectrum of the water dimer in solid nitrogen. II. Temperature and irradiation effects

The water dimer in solid nitrogen may exist in a stable and a metastable form. Transitions between the two forms are initiated by infrared radiation absorbed by the dimer fundamentals. The metastable form reverts to the stable form by a dark process. D‐donating DOH may be transformed into H‐donating HOD by infrared radiation. H‐donating HOD is metastable and changes back to D‐donating DOH by a dark (thermal) process.

The water–hydroxyl radical complex: A matrix isolation study

The water–hydroxyl radical complex was prepared by irradiating peroxy radicals in hydrogen-doped argon matrices. The low water content of the matrices made it possible to observe the fundamental bands of the complexed water molecule. The experimental results are compared with the results from ab initio calculations. The complex rotates around the O–O axis in the matrix.

Water Tetramer, Pentamer, and Hexamer in Inert Matrices

The infrared spectrum of water, isolated in inert matrices, has been studied in the interval from 60 to 4000 cm(-1). Experiments with partially deuterated water combined with DFT (density functional theory) calculations have been used to investigate the structure of matrix-isolated water tetramer. A few, strong intermolecular fundamentals of the water tetramer have been observed. Mid-infrared bands due to deuterated pentamers and hexamers have been observed and are used to discuss the assignments of these water clusters.