Nonadiabatic ab initio calculations of eigenfunctions and energies for the 3s,3d‐triplet complex of molecular hydrogen

1990 ◽  
Vol 92 (6) ◽  
pp. 3668-3679 ◽  
Author(s):  
Keld Lars Bak ◽  
Jan Linderberg
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Hydrogen

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.

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

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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