Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface

QR Code

Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface

Results of a three-dimensional quasiclassical trajectory investigation of the orientation dependence of the reaction cross section and the product energy distribution are reported for the title reaction on an ab initio potential-energy surface. The reaction is preferred at the F end rather than at t...

Full description

Bibliographic Details
Main Authors:	Ibrahim Ali , Noorbatcha, N., Sathyamurthy
Format:	Article
Language:	English
Published:	ELSEVIER Science B.V. 1982
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/35873/ http://irep.iium.edu.my/35873/1/CPL1982.pdf

Similar Items

Vibrational threshold equal to the barrier height for an endothermic reaction: Li+FH→LiF+H on an ab initio potential-energy surface
by: Ibrahim Ali , Noorbatcha, et al.
Published: (1981)

Effect of reagent rotation on cross section for the reaction Li + FH → LiF + H
by: Ibrahim Ali , Noorbatcha
Published: (1982)

Dynamics of a prototype alkali-hydrogen-halide exchange reaction on an ab initio potential-energy surface
by: Ibrahim Ali , Noorbatcha
Published: (1984)

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
by: Cucinotta, C., et al.
Published: (2009)

Ab initio NMR studies of chemical constituents of piper sarmentosum
by: Ibrahim Ali , Noorbatcha
Published: (2002)

Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
by: Carter, Damien, et al.
Published: (2006)

Ab initio investigation of lithium on the diamond C(100) surface
by: O’Donnell, Kane, et al.
Published: (2010)

Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate
by: Carter, Damien, et al.
Published: (2011)

An ab initio study of C60 adsorption on the Si(001) surface
by: Gale, Julian, et al.
Published: (2005)

Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression
by: Thong, Leng Lim, et al.
Published: (2021)

Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites
by: Civalleri, B., et al.
Published: (2008)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)

Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)

Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)

Limitation of lithium fluoride (LiF) properties for passivation layer in organic solar cells application
by: Mohd Zain, Fadzly
Published: (2014)

Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)

The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)

Two-particle emission from LiF(1 0 0) upon photon, electron and positron excitation
by: Van Riessen, Arie, et al.
Published: (2009)

CRYSTAL14: A program for the ab initio investigation of crystalline solids
by: Dovesi, R., et al.
Published: (2014)

Quantum confinement effects in Gallium Nitride nanostructures: Ab initio investigations
by: Carter, Damien, et al.
Published: (2009)

Ab initio calculation of vibrational frequencies in a glassy state of selenium
by: Ahmad Nazrul Rosli,, et al.
Published: (2010)

Harmony search algorithms for ab initio protein tertiary structure prediction.
by: Rub, Mohammed Said Saleh Abual
Published: (2011)

Performance evaluation of FH-OCDMA in the presence of GVD and SPM
by: Ng, Wai Ling, et al.
Published: (2005)

Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
by: De La Pierre, Marco, et al.
Published: (2018)

On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials
by: Noel, Y., et al.
Published: (2010)

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
by: D’Arco, P., et al.
Published: (2009)

Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
by: De La Pierre, Marco, et al.
Published: (2016)

Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum
by: Demichelis, Raffaella, et al.
Published: (2008)

The lowest-lying excited singlet and triplet electronic states of propanal: An ab initio molecular orbital investigation of the potential energy surfaces
by: Buntine, Mark, et al.
Published: (2004)

Ab-initio calculations of the structural, electronic and optical properties of (CdSe)2 clusters
by: Alselawe, A.I.A., et al.
Published: (2020)

The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code
by: Demichelis, Raffaella, et al.
Published: (2007)

Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics
by: Abrikosov, I., et al.
Published: (2013)

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)

Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2
by: Cheng, Z., et al.
Published: (2013)

Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
by: De La Pierre, Marco, et al.
Published: (2013)

Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl-water interface
by: Chen, J., et al.
Published: (2014)

Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
by: De La Pierre, Marco, et al.
Published: (2014)

Glycoligands for targeted liposomes: design, development and ab-initio understanding of cell-vesicle recognition
by: Catania, Rosa
Published: (2018)

Cyclodextrin and modified cyclodextrin complexes of E-4-tert-butylphenyl-4 '-oxyazobenzene: UV-visible, H-1 NMR and ab initio studies
by: May, B., et al.
Published: (2005)