Time-Dependent Quantum Wave Packet Dynamics of S + OH Reaction on Its Electronic Ground State

2014 ◽  
Vol 118 (31) ◽  
pp. 5915-5926 ◽  
Author(s):  
Sugata Goswami ◽  
T. Rajagopala Rao ◽  
S. Mahapatra ◽  
B. Bussery-Honvault ◽  
P. Honvault
Keyword(s):  
Wave Packet ◽  
Ground State ◽  
Electronic Ground State ◽  
Time Dependent ◽  
Wave Packet Dynamics ◽  
Quantum Wave ◽  
Electronic Ground

Dynamics and resonances of the H(2S) + CH+(X1Σ+) reaction in the electronic ground state: a detailed quantum wavepacket study

2017 ◽  
Vol 19 (30) ◽  
pp. 20172-20187 ◽  
Author(s):  
P. Sundaram ◽  
V. Manivannan ◽  
R. Padmanaban
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Ground State ◽  
Rate Constants ◽  
Electronic Ground State ◽  
Time Dependent ◽  
Initial State ◽  
Quantum Wavepacket ◽  
Thermal Rate Constants ◽  
Electronic Ground

Initial state-selected and energy resolved channel-specific reaction probabilities, integral cross sections and thermal rate constants of the H(2S) + CH+(X1Σ+) reaction are calculated within the coupled states approximation by a time-dependent wave packet propagation method. The resonances formed during the course of the reaction are also identified.

scholarly journals Program for quantum wave-packet dynamics with time-dependent potentials

2014 ◽  
Vol 185 (1) ◽  
pp. 407-414 ◽  
Author(s):  
C.M. Dion ◽  
A. Hashemloo ◽  
G. Rahali
Keyword(s):  
Wave Packet ◽  
Time Dependent ◽  
Wave Packet Dynamics ◽  
Quantum Wave

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.

Time-dependent quantum wave packet dynamics of the C + OH reaction on the excited electronic state

2013 ◽  
Vol 138 (9) ◽  
pp. 094318 ◽  
Author(s):  
T. Rajagopala Rao ◽  
Sugata Goswami ◽  
S. Mahapatra ◽  
B. Bussery-Honvault ◽  
P. Honvault
Keyword(s):  
Wave Packet ◽  
Electronic State ◽  
Excited Electronic State ◽  
Time Dependent ◽  
Wave Packet Dynamics ◽  
Quantum Wave

DETERMINATION OF THE ELECTRONIC GROUND STATE OF MOLECULAR SYSTEMS WITH THE MULTI-CONFIGURATION TIME-DEPENDENT HARTREE–FOCK METHOD

2007 ◽  
Vol 06 (03) ◽  
pp. 563-574 ◽  
Author(s):  
M. NEST
Keyword(s):  
Ground State ◽  
Equations Of Motion ◽  
Electronic Ground State ◽  
Time Dependent ◽  
Molecular Systems ◽  
Hartree Fock ◽  
Time Propagation ◽  
Core Excitations ◽  
Electronic Ground

In this paper, we present progress in the application of the explicitly time-dependent multi-configuration time-dependent Hartree–Fock (MCTDHF) method. The spin–orbitals and equations of motion are expressed in the basis of Gaussian Type Orbitals. MCTDHF is then applied to the calculation of the electronic ground state of various small molecules by imaginary time propagation. We were able to take between four and 12 active electrons into account. We discuss the suitability of a core guess as initial wave function, the possibility to obtain excited states, as well as the consequences of a neglect of core excitations.

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