Temperature dependence of the proton kinetic energy in water between 5 and 673K

Finkelstein, Y.; Moreh, R.

doi:10.1016/j.chemphys.2014.01.004

Cited by 39 publications

(43 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The calculation of K e (H) for a triatomic H 2 O molecule (in vapor form) proceeds in the same manner as in ammonia but has only 3 normal modes and was discussed in detail elsewhere [29]. In the liquid and solid case however, there is a major difference because the experimental vibrational modes are strongly influenced by the effect of the hydrogen bonds which weakens the OH stretch Table 2 Normal frequencies t j (j = 1,...,4) in units of cm À1 of 14 NH 3 in the solid, liquid and vapor forms (taken from Refs.…”

Section: The Water Moleculementioning

confidence: 99%

Electron scattering as a tool to study zero-point kinetic energies of atoms in molecules

Moreh

Finkelstein

Vos

2015

Nuclear Instruments and Methods in Physics Research Section B:

Self Cite

View full text Add to dashboard Cite

Section: The Water Moleculementioning

confidence: 99%

Electron scattering as a tool to study zero-point kinetic energies of atoms in molecules

Moreh

Finkelstein

Vos

2015

Nuclear Instruments and Methods in Physics Research Section B:

Self Cite

View full text Add to dashboard Cite

“…Recently, calculations comprising VDOS and PVDOS, were used to study average atomic kinetic energies, <KE>, in some benchmark systems involving hydrogen bonds (HBs), e.g. in ice Ih and liquid water [5], highly compressed ice VII [6], ferroelectric crystals of the KDP-type [7], the Rb 3 H(SO 4 ) 2 superprotonic conductor [7] and water nano-confined in Beryl [8]. Very recently, the same idea was also applied for studying the anisotropy of Ke(H) in the ferro-and para-electric phases of CDP (CsH 2 PO 4 ) [9].…”

Section: Introductionmentioning

confidence: 99%

On the Atomic Kinetic Energies in Ceramic Oxides

Finkelstein¹,

Moreh²,

Shneck³

2017

MSCE

View full text Add to dashboard Cite

We calculated the mean atomic kinetic energy, , of the X atom (X = Si, Ti, Hf, O) in some ceramic oxides, SiO 2 , TiO 2 and HfO 2 using the published partial vibrational density of states (PVDOS). These were simulated by means of lattice dynamics, molecular dynamics and density functional theory.The predicted values are compared to those recently obtained by electron Compton scattering (ECS), with an overall good agreement of ~4%. In accord with calculations, the ECS measurements reveal a small, but detectable, dependence of on the fine structural details of the oxide, e.g. whether it is in a crystalline or amorphous form, and whether it exhibits surface or bulk characteristics. This study illustrates the limitations and the potential of PVDOS simulations in predicting experimental atomic kinetic energies, and can be viewed as a promising approach for elucidating valuable structural and dynamical information of ceramic oxides and other materials.

show abstract

“…This point is remarkable in view of the relation between K e and * o (the transition width to the ground state of the nuclear level); it was illustrated for the first time in Ref. [9] in the 6.92 MeV level in 16 O. One way of measuring * 0 is to use the method of nuclear self-absorption [10,11] which is strongly dependent on ' r of the level and hence on K e .…”

Section: Effect On Nuclear Level Widthsmentioning

confidence: 99%

“…K e (O) is contributed by the external motions of vibration and libration of CO 3 --, and its internal vibrations which consist of 6 normal modes, two of which are degenerate due to the symmetry of the molecule. The expression for the kinetic energy of 16 O may be written as:…”

Section: Calculating Atomic Kinetic Energiesmentioning

confidence: 99%

“…S j were calculated using standard methods of IR spectroscopy [15]. The input data were: the 6 experimental vibrational frequencies of CO 3 -- (Table 1) and the four force constants: K 1 (bending of the O-C-O angle), K 2 (C-O symmetric stretching) K 3 (C-O asymmetric stretching) and K 5 (restoring force which brings back the C-O to the molecular plane) [16]. Using S j and eq.…”

Section: Calculating Atomic Kinetic Energiesmentioning

confidence: 99%

See 1 more Smart Citation

Comparison between electron and neutron Compton scattering studies

Moreh

Finkelstein

Vos

2015

EPJ Web of Conferences

View full text Add to dashboard Cite

Abstract. We compare two techniques: Electron Compton Scattering (ECS) and neutron Compton scattering (NCS) and show that using certain incident energies, both can measure the atomic kinetic energy of atoms in molecules and solids. The information obtained is related to the Doppler broadening of nuclear levels and is very useful for deducing the widths of excited levels in many nuclei in self absorption measurements. A comparison between the atomic kinetic energies measured by the two methods on the same samples is made. Some results are also compared with calculated atomic kinetic energies obtained using the harmonic approximation where the vibrational frequencies were taken from IR/Raman optical measurements. The advantages of the ECS method are emphasized.

show abstract

Temperature dependence of the proton kinetic energy in water between 5 and 673K

Cited by 39 publications

References 39 publications

Electron scattering as a tool to study zero-point kinetic energies of atoms in molecules

Electron scattering as a tool to study zero-point kinetic energies of atoms in molecules

On the Atomic Kinetic Energies in Ceramic Oxides

Comparison between electron and neutron Compton scattering studies

Contact Info

Product

Resources

About