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Ab-Initio Treatment of the Electronic Time-Dependent Schroedinger Equation of H+2 in a Strong EM Field

Ab-Initio Treatment of the Electronic Time-Dependent Schroedinger Equation of H+2 in a Strong EM Field

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An essay for the 2011 Undergraduate Awards (Lecturer Nomination) Competition by Florian Wruck. It is nominated by Lecturer Enda McGlynn of Dublin City University in the category of Physical Sciences
An essay for the 2011 Undergraduate Awards (Lecturer Nomination) Competition by Florian Wruck. It is nominated by Lecturer Enda McGlynn of Dublin City University in the category of Physical Sciences

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Published by: Undergraduate Awards on Sep 01, 2012
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10/27/2013

 
Final Year Project Report
Ab-Initio Treatment of the ElectronicTime-Dependent Schr¨odinger Equation of 
+2
in a Strong EM Field
 
Abstract
A numerical method of integration of the electronic time-dependent Schr¨odinger equation(TDSE) was derived and implemented for the hydrogen molecular ion with fixed nuclei in lin-early polarized laser fields of femtosecond duration. The three dimensional TDSE in sphericalcoordinates was reduced to its radial form through separation of variables and was then con-verted to numerical forms using finite difference approximations of the partial derivatives. Both,the eigenbasis-set and the grid representations of the radial TDSE were derived. The groundstate energy of 
+2
without the laser potential was determined using reverse imaginary timepropagation. Finally, the numerical leapfrog scheme was utilized to propagate the electronicwavefunction in time, under the influence of the time-dependent electric field of the laser. Thenumerically evaluated ground state energies as functions of internuclear distance
R
were ana-lyzed and compared to actual values. Solutions of the laser-coupled TDSE were determined fora range of laser intensities, frequencies and pulse lengths. The single photon ionization yieldsfor three different internuclear distances were compared and found to be
R
-dependent.
i
 
Contents
1 Introduction 1
1.1 Preamble . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11.2 Molecular strong eld laser physics . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1
2 Derivation of the radial time-dependent Schr¨odinger equation of 
+2
4
2.1 Grid representation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62.2 Eigenbasis-set representation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
3 Numerical techniques 11
3.1 Finite dierences . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 123.2 Errors . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133.3 Euler method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143.3.1 Application to
+2
in a eld . . . . . . . . . . . . . . . . . . . . . . . . . . . . 163.4 The leapfrog method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 173.4.1 Application to
+2
in a eld . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
4 The ground state o
+2
20
4.1 Imaginary time propagation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 214.2 Euler diusion equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 214.3 The virial theorem . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
5
+2
in an external EM eld 26
5.1 Ionization probability . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
6 Conclusion with discussion 30A Program for H
+2
in a eld 33
ii

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