Factors influencing the thermodynamics of molecular hydrogen oxidation addition to Vaska-type complexes (trans-Ir(PR3)2(CO)X): predictions from ab initio calculations and experimental verification

1993 ◽  
Vol 32 (5) ◽  
pp. 495-496 ◽  
Author(s):  
Faraj Abu-Hasanayn ◽  
Karsten Krogh-Jespersen ◽  
Alan S. Goldman
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Verification ◽  
Molecular Hydrogen ◽  
Hydrogen Oxidation ◽  
Factors Influencing

Ab initio calculations for solid molecular hydrogen

1997 ◽  
Vol 55 (17) ◽  
pp. 11330-11341 ◽  
Author(s):  
Michael P. Surh ◽  
K. J. Runge ◽  
T. W. Barbee ◽  
E. L. Pollock ◽  
C. Mailhiot
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Hydrogen

Influence of a cis hydride on a coordinated molecular hydrogen ligand cis hydride, Ab initio calculations

1992 ◽  
Vol 31 (16) ◽  
pp. 3344-3345 ◽  
Author(s):  
Jean Frederic Riehl ◽  
Michel Pelissier ◽  
Odile Eisenstein
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Hydrogen

Elimination of Molecular Hydrogen and Methane from Collision-Activated Alkoxide Negative Ions in the gas Phase. An ab initio and Isotope Effect Study

1985 ◽  
Vol 38 (8) ◽  
pp. 1197 ◽  
Author(s):  
RN Hayes ◽  
JC Sheldon ◽  
JH Bowie ◽  
DE Lewis
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Hydrogen ◽  
Isotope Effects ◽  
Negative Ions ◽  
Kinetic Isotope Effects ◽  
Effect Study ◽  
Negative Ion ◽  
Kinetic Isotope

Ab initio calculations indicate that the collisional induced losses of molecular hydrogen from the ethoxide negative ion and methane from the t- butoxide negative ion to be stepwise processes in which the key intermediates are [H-… MeCHO ] and [Me-…Me2CO] respectively. Deuterium kinetic isotope effects observed for these and other alkoxide negative ions are in accord with the operation of a stepwise reaction.

scholarly journals Coupled nuclear-electronic dynamics in photoionization of H2

2019 ◽  
Vol 205 ◽  
pp. 06004
Author(s):  
Laura Cattaneo ◽  
Jannie Vos ◽  
Roger Yulio Bello ◽  
Alicia Palacios ◽  
Sebastian Heuser ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Hydrogen ◽  
Experimental Results ◽  
Nuclear Motion ◽  
Dissociative Photoionization ◽  
Electronic Dynamics ◽  
Autoionizing States

In this study we investigate the dissociative photoionization of molecular hydrogen H2, addressing the influence of autoionizing states and nuclear motion on the photoelectron dynamics. Experimental results are compared with ab initio calculations.

Elasticity and wave velocity in fcc iron (austenite) at elevated temperatures – Experimental verification of ab-initio calculations

Ultrasonics ◽  
2018 ◽  
Vol 87 ◽  
pp. 44-47 ◽  
Author(s):  
Bevis Hutchinson ◽  
Mikael Malmström ◽  
Johan Lönnqvist ◽  
Pete Bate ◽  
Hossein Ehteshami ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Wave Velocity ◽  
Experimental Verification ◽  
Elevated Temperatures

Ab initio calculations on the quenching of excited lithium atom by molecular hydrogen. I

1986 ◽  
Vol 29 (4) ◽  
pp. 689-699 ◽  
Author(s):  
Shiro Matsumoto ◽  
Kimiko Mizutani ◽  
Atsushi Sekiguchi ◽  
Takakazu Yano ◽  
Masayuki Toyama
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Hydrogen ◽  
Lithium Atom
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