Applications of the Nonlocal Resonance Theory to Diatomic Molecules

2016 ◽  
pp. 138-171 ◽  
Keyword(s):  
Diatomic Molecules ◽  
Resonance Theory

Density functionals and chemical bond, diatomic molecules

1989 ◽  
Vol 86 ◽  
pp. 853-859 ◽  
Author(s):  
Federico Moscardó ◽  
José Pérez-Jordá ◽  
Emilio San-Fabián
Keyword(s):  
Chemical Bond ◽  
Diatomic Molecules ◽  
Density Functionals

Catalytic Resonance Theory: Parallel Reaction Pathway Control

2019 ◽  
Author(s):  
M. Alexander Ardagh ◽  
Manish Shetty ◽  
Anatoliy Kuznetsov ◽  
Qi Zhang ◽  
Phillip Christopher ◽  
...  
Keyword(s):  
Chemical Reactions ◽  
Active Site ◽  
Active Sites ◽  
Reaction Pathway ◽  
Control Strategies ◽  
Oscillation Amplitude ◽  
Catalytic Performance ◽  
Parallel Reaction ◽  
Resonance Theory ◽  
Static Conditions

Catalytic enhancement of chemical reactions via heterogeneous materials occurs through stabilization of transition states at designed active sites, but dramatically greater rate acceleration on that same active site is achieved when the surface intermediates oscillate in binding energy. The applied oscillation amplitude and frequency can accelerate reactions orders of magnitude above the catalytic rates of static systems, provided the active site dynamics are tuned to the natural frequencies of the surface chemistry. In this work, differences in the characteristics of parallel reactions are exploited via selective application of active site dynamics (0 < ΔU < 1.0 eV amplitude, 10<sup>-6</sup> < f < 10<sup>4</sup> Hz frequency) to control the extent of competing reactions occurring on the shared catalytic surface. Simulation of multiple parallel reaction systems with broad range of variation in chemical parameters revealed that parallel chemistries are highly tunable in selectivity between either pure product, even when specific products are not selectively produced under static conditions. Two mechanisms leading to dynamic selectivity control were identified: (i) surface thermodynamic control of one product species under strong binding conditions, or (ii) catalytic resonance of the kinetics of one reaction over the other. These dynamic parallel pathway control strategies applied to a host of chemical conditions indicate significant potential for improving the catalytic performance of many important industrial chemical reactions beyond their existing static performance.

Vibrationally Enhanced Dissociation of Diatomic Molecules.

1985 ◽  
Author(s):  
B. C. Garrett ◽  
L. T. Redmon ◽  
M. J. Redmon
Keyword(s):  
Diatomic Molecules

Halogens molecular modifications with high pressure: the case of iodine

2021 ◽  
Author(s):  
Jingming Shi ◽  
Emiliano Fonda ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Toru Shinmei ◽  
...  
Keyword(s):  
High Pressure ◽  
Absorption Spectroscopy ◽  
Diatomic Molecules ◽  
Giant Planets ◽  
Atomistic Modeling ◽  
X Ray ◽  
X Ray Absorption

Metallization and dissociation are key transformations in diatomic molecules at high densities particularly significant for modeling giant planets. Using X-ray absorption spectroscopy and atomistic modeling, we demonstrate that in halogens,...

Strong-field ionization of heteronuclear diatomic molecules using an orthogonally polarized two-color laser field

2021 ◽  
Vol 103 (5) ◽  
Author(s):  
D. Habibović ◽  
A. Gazibegović-Busuladžić ◽  
M. Busuladžić ◽  
D. B. Milošević
Keyword(s):  
Laser Field ◽  
Strong Field ◽  
Diatomic Molecules ◽  
Field Ionization ◽  
Strong Field Ionization
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