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A discrete time-dependent method for metastable atoms and molecules in intense fields
Liang-You Peng1, J F McCann, Daniel Dundas
1International Research Centre for Experimental Physics and School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, Northern Ireland, United Kingdom.
The Journal of Chemical Physics
|July 23, 2004
Summary
This study presents a novel discrete method to solve the Schrödinger equation for electronic dynamics in intense fields. The approach accurately calculates ionization probabilities and quasienergies for atomic and molecular systems, aligning well with experimental data.
Area of Science:
- Quantum mechanics
- Computational physics
- Atomic and molecular physics
Background:
- Solving the time-dependent Schrödinger equation is crucial for understanding electronic dynamics.
- Intense external fields significantly alter atomic and molecular behavior.
- Accurate methods are needed for calculating ionization probabilities and quasienergies.
Purpose of the Study:
- To develop and validate a full-dimensional discrete method for solving the time-dependent Schrödinger equation.
- To calculate quasienergies and ionization probabilities for single-electron systems in intense fields.
- To assess the method's gauge invariance and accuracy.
Main Methods:
- Combines finite-difference and Lagrange mesh methods for a discrete solution.
- Directly solves the full-dimensional time-dependent Schrödinger equation.
- Employs a scaling technique for high laser intensities and metastable states.
Main Results:
- Successfully calculated quasienergies and ionization probabilities for atomic and molecular systems.
- Established the gauge invariance and accuracy of the developed discrete method.
- Results for positronium, hydrogen atom, and hydrogen molecular ion show good agreement with experiments.
Conclusions:
- The combined finite-difference and Lagrange mesh method is a reliable tool for studying electronic dynamics in intense fields.
- The method provides accurate predictions for ionization phenomena.
- Validated for various systems including the hydrogen molecular ion at high intensities.