scholarly journals First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)

2016 ◽  
Vol 7 (1) ◽  
Author(s):  
Zhaojun Zhang ◽  
Tianhui Liu ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
First Principles ◽  
Dynamical Theory ◽  
Dissociative Chemisorption ◽  
Quantum Dynamical

Quantum Dynamical Theory for Squeezed Atom Laser

2000 ◽  
Vol 17 (12) ◽  
pp. 862-864 ◽  
Author(s):  
Jing Hui ◽  
Han Yi-Ang ◽  
Chen Jing-Ling ◽  
Miao Yuan-Xiu
Keyword(s):  
Dynamical Theory ◽  
Atom Laser ◽  
Quantum Dynamical

scholarly journals Photoinduced desorption of CO from rutile TiO2: elucidation of a new desorption mechanism using first principles

2014 ◽  
Vol 16 (35) ◽  
pp. 18743-18748 ◽  
Author(s):  
Hendrik Spieker ◽  
Thorsten Klüner
Keyword(s):  
First Principles ◽  
Quantum Chemical ◽  
Dynamical Study ◽  
Rutile Tio2 ◽  
Quantum Dynamical ◽  
Desorption Mechanism

A quantum chemical and quantum dynamical study of CO photodesorption from a rutile(110) surface.

scholarly journals Quantum-Dynamical Theory of Electron Exchange Correlation

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Burke Ritchie ◽  
Charles A. Weatherford
Keyword(s):  
Lorentz Invariance ◽  
Equation Of Motion ◽  
Dynamical Theory ◽  
Nonrelativistic Limit ◽  
Electron Velocity ◽  
Quantum Trajectories ◽  
Exchange Correlation ◽  
Quantum Dynamical ◽  
Structure Problem ◽  
The Relationship

The relationship between the spin of an individual electron and Fermi-Dirac statistics (FDS), which is obeyed by electrons in the aggregate, is elucidated. The relationship depends on the use of spin-dependent quantum trajectories (SDQT) to evaluate Coulomb’s law between any two electrons as an instantaneous interaction in space and time rather than as a quantum-mean interaction in the form of screening and exchange potentials. Hence FDS depends in an ab initio sense on the inference of SDQT from Dirac’s equation, which provides for relativistic Lorentz invariance and a permanent magnetic moment (or spin) in the electron’s equation of motion. Schroedinger’s time-dependent equation can be used to evaluate the SDQT in the nonrelativistic regime of electron velocity. Remarkably FDS is a relativistic property of an ensemble of electron, even though it is of order c0 in the nonrelativistic limit, in agreement with experimental observation. Finally it is shown that covalent versus separated-atoms limits can be characterized by the SDQT. As an example of the use of SDQT in a canonical structure problem, the energies of the 1Σg and 3Σu states of H2 are calculated and compared with the accurate variational energies of Kolos and Wolniewitz.

Dissociative chemisorption of methylsilane and methylchloride on the Si(100) surface from first principles

2003 ◽  
Vol 532-535 ◽  
pp. 957-962 ◽  
Author(s):  
Pier Luigi Silvestrelli ◽  
Carlo Sbraccia ◽  
Aldo H Romero ◽  
Francesco Ancilotto
Keyword(s):  
First Principles ◽  
Dissociative Chemisorption
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