Ultrafast excited state dynamics of the Na3F cluster: Quantum wave packet and classical trajectory calculations compared to experimental results

2004 ◽  
Vol 121 (20) ◽  
pp. 9906-9916 ◽  
Author(s):  
M.-C. Heitz ◽  
G. Durand ◽  
F. Spiegelman ◽  
C. Meier ◽  
R. Mitrić ◽  
...  
Keyword(s):  
Excited State ◽  
Wave Packet ◽  
Classical Trajectory ◽  
Experimental Results ◽  
Excited State Dynamics ◽  
Trajectory Calculations ◽  
Quantum Wave

NONADIABATIC EFFECTS IN FEMTOSECOND PHOTOIONIZATION OF NaI MOLECULE

2011 ◽  
Vol 10 (04) ◽  
pp. 509-518 ◽  
Author(s):  
HONG-BIN YAO ◽  
SHI-YING LIN ◽  
YU-JUN ZHENG
Keyword(s):  
Wave Packet ◽  
Photoelectron Spectroscopy ◽  
Wave Packets ◽  
Experimental Results ◽  
Nonadiabatic Coupling ◽  
Time Resolved ◽  
Nonadiabatic Effect ◽  
Pump And Probe ◽  
Quantum Wave ◽  
Nonadiabatic Effects

In this work, the nonadiabatic effects in the femtosecond photoionization of NaI molecule driven by pump and probe pulses are investigated theoretically using the accurate quantum wave packet method. The calculation with the inclusion of nonadiabatic coupling remarkably improves the agreement with experimental results of Jouvet et al. [J Phys Chen A101: 2555, 1997], indicating the importance of the nonadiabatic effect. Moreover, the dynamical evolutions of wave packets and their corresponding time-resolved photoelectron spectroscopy are presented both on the adiabatic and diabatic potentials. These comparisons contribute to further understanding of the influences of nonadiabatic effects in the femtosecond photoionization of NaI molecule.

Quantum and classical dynamics of H + CaCl(X 2Σ+) → HCl + Ca(1S) reaction and vibrational energy levels of the HCaCl complex

2016 ◽  
Vol 18 (23) ◽  
pp. 15673-15685 ◽  
Author(s):  
Rui Shan Tan ◽  
Huan Chen Zhai ◽  
Feng Gao ◽  
Dianmin Tong ◽  
Shi Ying Lin
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Ground State ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Classical Trajectory ◽  
Classical Dynamics ◽  
Quantum Wave ◽  
Vibrational Energy Levels

We carried out accurate quantum wave packet as well as quasi-classical trajectory (QCT) calculations for H + CaCl (νi = 0, ji = 0) reaction occurring on an adiabatic ground state. Recent ab initio potential energy surface is employed to calculate the quantum and QCT reaction probabilities for several partial waves (J = 0, 10, and 20) as well as state resolved QCT integral and differential cross sections.

scholarly journals Identification of an emitting molecular species by time-resolved fluorescence applied to the excited state dynamics of pigment yellow 101

2014 ◽  
Vol 16 (20) ◽  
pp. 9394-9402 ◽  
Author(s):  
Seung Noh Lee ◽  
Jaeheung Park ◽  
Manho Lim ◽  
Taiha Joo
Keyword(s):  
Excited State ◽  
Wave Packet ◽  
Vibrational Spectrum ◽  
Molecular Species ◽  
Time Resolved Fluorescence ◽  
Time Resolved ◽  
Excited State Dynamics ◽  
Emitting Species

Time-resolved fluorescence (TRF) with a resolution higher than the periods of vibrations may provide the vibrational spectrum of an emitting species by directly recording the vibrational wave packet motions in time.

Mixed quantum wave packet/classical trajectory treatment of the photodissociation process ArHCl→Ar+H+Cl

1992 ◽  
Vol 97 (10) ◽  
pp. 7242-7250 ◽  
Author(s):  
A. García‐Vela ◽  
R. B. Gerber ◽  
D. G. Imre
Keyword(s):  
Wave Packet ◽  
Classical Trajectory ◽  
Quantum Wave

scholarly journals Classical Trajectory Calculations of Infrared Multiphoton Absorption and Dissociation

1985 ◽  
Vol 5 (4) ◽  
pp. 209-221 ◽  
Author(s):  
S. K. Gray ◽  
J. R. Stine ◽  
D. W. Noid
Keyword(s):  
Classical Method ◽  
Classical Trajectory ◽  
Experimental Results ◽  
Multiphoton Absorption ◽  
Trajectory Calculations

A review of classical trajectory calculations of infrared multiphoton absorption and dissociation is presented. These calculations have demonstrated that the classical method can be useful for interpreting experimental results and for understanding the fundamental processes by which molecules absorb photons from the laser.

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