Search results for "Lithium hydride"
showing 7 items of 7 documents
Detection of deuterated molecules, but not of lithium hydride, in the z = 0.89 absorber toward PKS 1830−211
2020
Deuterium and lithium are light elements of high cosmological and astrophysical importance. In this work we report the first detection of deuterated molecules and a search for lithium hydride, 7LiH, at redshift z=0.89 in the spiral galaxy intercepting the line of sight to the quasar PKS1830-211. We used ALMA to observe several submillimeter lines of ND, NH2D, and HDO, and their related isotopomers NH2, NH3, and H2^18O, in absorption against the southwest image of the quasar, allowing us to derive XD/XH abundance ratios. The absorption spectra mainly consist of two distinct narrow velocity components for which we find remarkable differences. One velocity component shows XD/XH abundances that…
Electronic aspects of the hydride transfer mechanism. Ab initio analytical gradient studies of the cyclopropenyl‐cation/lithium hydride model reactan…
1985
The electronic mechanisms of a model hydride transfer reaction are theoretically studied with ab inito RHF and UHF SCF MO procedures at the 4‐31G basis set level and analytical gradient methods. The model system describes the reduction of cyclopropenyl cation to cyclopropene by the oxidation of lithium hydride to lithium cation. The molecular fragments corresponding to the asymptotic reactive channels characterizing the stepwise mechanisms currently discussed in the literature have been characterized. The binding energy between the fragments is estimated within a simple electrostatic approximate scheme. The results show that a hydride‐ion mechanism is a likely pathway for this particular sy…
Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function
1994
Coupled cluster singles and doubles linear response (CCLR) calculations have been carried out for excitation energies and dipole transition strengths for the lowest excitations in LiH, CH+, and C4and the results compared with the results from a CI-like approach to equation of motion coupled cluster (EOMCC). The transition strengths are similar in the two approaches for single molecule calculations on small systems. However, the CCLR approach gives size-intensive dipole transition strengths, while title EOMCC formalism does not. Thus, EOMCC calculations can give unphysically dipole transition strengths, e.g., in EOMCC calculations on a sequence of noninteracting LiH systems we obtained a neg…
Experimental investigation of the grain size dependence of the hydrolysis of LiH powder
2011
International audience; The hydrolysis reaction of LiH powder has been investigated in order to determine the products, rates and mechanisms of this reaction and the influence of the experimental parameters. Raman spectroscopy, X-ray diffraction and gravimetric analysis were used. It was shown that the product of hydrolysis was the hydroxide of lithium (LiOH) for low partial pressure of water (≈50 Pa) and LiOH*H2O for a higher partial pressure of water (>2000 Pa). Moreover, data obtained using gravimetric analysis inside a glove box containing a controlled partial pressure of water (500 ppmv/50 Pa at 25 °C) were used to determine the rate of the reaction versus particle size. The experiment…
Electronic aspects of the hydride transfer mechanism. III. Ab-initio analytical gradient studies of the cyclopropenyl-cation/LiH with 4-31G and 3-21+…
1988
Abstract Hydride transfer reaction have been studied in sections of the energy hypersurface of cyclopropenyl cation and lithium hydride at 4-31G and 3-21+G basis set levels. The diffuse component has enforced the idea of an hydride-ion as being the particle transferred in the ground electronic state. Calculations on the first triplet state suggest a transfer mechanism mediated by one-electron followed by an hydrogen atom transfer. The change of basis set does not affect structural and energetics aspects of the reacting system except for the transferred particle, where, for some molecular complexes, the electronic distribution can be described as a hydride ion cementing two electron defficie…
Study of the hydrolysis of lithium hydride
2015
The hydrolysis of LiH at room temperature and under low water vapor pressure (PH2O < 10 hPa) is investigated by thermogravimetry and FTIR spectroscopy with low sample mass. Then, to be closer to industrial conditions, hydrolysis of LiH is studied by manometry either in closed (adjustable PH2O) or open (constant PH2O) system using larger amounts of sample and heavy water. Products of the reaction are characterized by X-ray diffraction and FTIR spectroscopy. The first set of experiments show that the mechanism of hydrolysis starts with the formation of lithium oxide Li2O. Then, when the oxide layer is sufficiently thick, the hydrolysis reaction is followed by the formation of lithium hydroxid…
New insight on the lithium hydride–water vapor reaction system
2018
Abstract The reaction of lithium hydride (LiH) powder with pure water vapor (H2O and D2O) was studied by thermogravimetry and in situ infrared spectroscopy at 298 K over a large pressure range. The mean particle size of LiH is around 27 μm. At very low pressure, the hydrolysis starts with the formation of lithium oxide (Li2O). Then, both Li2O and lithium hydroxide (LiOH) are formed on increasing pressure, thus, creating a Li2O/LiOH bilayer. The reaction takes place through the consumption of LiH and the formation of Li2O at the LiH/Li2O interface and through the consumption of Li2O and the formation of LiOH at the Li2O/LiOH interface. Above 10 hPa, only the monohydrate LiOH·H2O is formed. T…