A rectangular collocation multi-configuration time-dependent Hartree (MCTDH) approach with time-independent points for calculations on general potential energy surfaces

2021 ◽  
Vol 154 (11) ◽  
pp. 114107
Author(s):  
Robert Wodraszka ◽  
Tucker Carrington
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Time Dependent ◽  
General Potential ◽  
Energy Surfaces

Beyond Born-Oppenheimer Based Diabatic Surfaces of 1,3,5-C6H3F3+ to Generate the Photoelectron Spectra Using Time-Dependent Discrete Variable Representation Approach

2021 ◽  
Author(s):  
Soumya Mukherjee ◽  
Satyam Ravi ◽  
Joy Dutta ◽  
Subhankar Sardar ◽  
Satrajit Adhikari
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Photoelectron Spectra ◽  
Time Dependent ◽  
Two Dimensional ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Energy Surfaces ◽  
Variable Representation

In this article, Beyond Born-Oppenheimer (BBO) treatment is implemented to construct diabatic potential energy surfaces (PESs) of 1,3,5-C6H3F3+ over a series [eighteen (18)] of two-dimensional (2D) nuclear planes constituted with...

3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O2 reaction on the CHIPR and DMBE IV potential energy surfaces

2018 ◽  
Vol 20 (1) ◽  
pp. 478-488 ◽  
Author(s):  
Sandip Ghosh ◽  
Rahul Sharma ◽  
Satrajit Adhikari ◽  
António J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Time Dependent ◽  
Hyperspherical Coordinates ◽  
Energy Surfaces

3D wavepacket quantum dynamics methodology ICS calculation of H + O2 reaction on the CHIPR and DMBE IV PESs by J-shifting scheme.

THE PHOTODESORPTION OF NO FROM A Pt SURFACE

1994 ◽  
Vol 01 (04) ◽  
pp. 615-620 ◽  
Author(s):  
S. HARRIS ◽  
S. HOLLOWAY
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Time Dependent ◽  
Hot Electron ◽  
Sufficient Energy ◽  
Oppenheimer Approximation ◽  
Quantum Wave ◽  
Energy Surfaces ◽  
Electronic Ground

Time-dependent quantum wave packets have been used in a model calculation to investigate the photodesorption of an NO molecule from a Pt surface. A hot electron, generated in the substrate by an absorbed photon, may temporarily resonate in an unoccupied NO molecular orbital. If the electron spends enough time in the resonance, then on returning to the electronic ground state, the excited NO can acquire sufficient energy to desorb. The new aspect presented here is to treat the motion of the NO and that of the electron on an equal footing when calculating the photodesorption yield. We have not employed the Born-Oppenheimer approximation, but rather studied the dynamics on potential energy surfaces including both the NO-Pt and electron-Pt interactions.

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