scholarly journals Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations

2015 ◽  
Vol 17 (39) ◽  
pp. 25714-25724 ◽  
Author(s):  
Shou-Tian Sun ◽  
Ling Jiang ◽  
J.W. Liu ◽  
Nadja Heine ◽  
Tara I. Yacovitch ◽  
...  
Keyword(s):  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Spectral Range ◽  
First Principles ◽  
Dihydrogen Phosphate ◽  
First Principles Calculations ◽  
Infrared Multiple Photon Dissociation ◽  
Bending Modes

We report infrared multiple photon dissociation spectra of cryogenically-cooled H2PO4−(H2O)n anions (n = 2–12) in the spectral range of the stretching and bending modes of the solute anion (600–1800 cm−1).

scholarly journals Cluster size and composition dependent water deprotonation by free manganese oxide clusters

2016 ◽  
Vol 18 (23) ◽  
pp. 15727-15737 ◽  
Author(s):  
Sandra M. Lang ◽  
Thorsten M. Bernhardt ◽  
Denis M. Kiawi ◽  
Joost M. Bakker ◽  
Robert N. Barnett ◽  
...  
Keyword(s):  
Manganese Oxide ◽  
Water Splitting ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Cluster Size ◽  
First Principles Calculations ◽  
Future Design ◽  
Basic Concepts ◽  
Molecular Catalysts ◽  
Artificial Water

Vibrational spectroscopy and first-principles calculations reveal basic concepts of the interaction between manganese oxide clusters and water which could aid the future design of artificial water-splitting molecular catalysts.

scholarly journals Vibrational spectroscopy of thin film condensates of ethanol mixture with inert gase

2021 ◽  
Vol 78 (3) ◽  
pp. 24-33
Author(s):  
A.U. Aldiyarov ◽  
◽  
D.Y. Sokolov ◽  
A. Z. Tychengulova ◽  
D. Yerezhep ◽  
...  
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Spectral Range ◽  
Inert Gas ◽  
Main Task ◽  
Inert Medium ◽  
Ethanol Mixture ◽  
Concentration Ratios

It is known that by changing the concentration in an inert medium, it is possible to form clusters of various sizes of any substance by condensing them on a cold substrate from the gas phase. Traditionally, such systems are presented by molecular cryocrystals. This paper demonstrates the results of IR spectro­metric studies of cryovacuum condensates of ethanol mixture with nitrogen. The main task of this study is to explain the complex, most often, ambiguous behavior of thin films of ethanol cryovacuum conden­sates in the process of its co­condensation with nitrogen. For this purpose, vibrational spectroscopy of cryodeposited thin films of “ethanol in nitrogen” mixtures in various concentration ratios was performed. The objects of research are thin films of cryocondensates of ethanol mixture with inert gas (N2). The sam­ples were condensed at the temperature T = 16 K. The pressure of the gas phase of the mixture during cryocondensation was kept at P = 10­5 Torr. The range of ethanol concentrations in the mixtures varied from 3% to 90%. The spectral range of measurements was considered in 400­-4200 1/cm. It is assumed that the change in the concentration of ethanol in the mixture leads to the formation of various cluster compositions of ethanol molecules dissolved in an inert medium.

scholarly journals Structure-dependent vibrational dynamics of Mg(BH4)2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

2016 ◽  
Vol 18 (36) ◽  
pp. 25546-25552 ◽  
Author(s):  
Mirjana Dimitrievska ◽  
James L. White ◽  
Wei Zhou ◽  
Vitalie Stavila ◽  
Leonard E. Klebanoff ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Vibrational Dynamics

Neutron vibrational spectroscopy and DFT calculations are used in order to gain deeper insights into the structure-dependent vibrational properties of Mg(BH4)2 polymorphs.

Rapid IRMPD (InfraRed Multiple Photon Dissociation) analysis for glycomics

The Analyst ◽  
2022 ◽  
Author(s):  
Oznur Yeni ◽  
Baptiste Schindler ◽  
Baptiste Moge ◽  
Isabelle Compagnon
Keyword(s):  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
High Precision ◽  
Molecular Structures ◽  
Infrared Multiple Photon Dissociation

Infrared vibrational spectroscopy in the gas phase has emerged as a powerful tool to determine complex molecular structures with high precision. Among the different approaches IRMPD (InfraRed Multiple Photon Dissociation),...

scholarly journals Crystallographic structure and crystal field parameters in the [AnIV(DPA)3]2− series, An = Th, U, Np, Pu

2020 ◽  
Vol 22 (25) ◽  
pp. 14293-14308
Author(s):  
Matthieu Autillo ◽  
Md. Ashraful Islam ◽  
Julie Jung ◽  
Julien Pilmé ◽  
Nicolas Galland ◽  
...  
Keyword(s):  
Crystal Field ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Crystallographic Structure ◽  
First Principles Calculations ◽  
Crystal Field Parameters

The [AnIV(DPA)3]2− series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD, vibrational spectroscopy, and first principles calculations.

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