Record Details

Fourier Grid Hamiltonian Method for calculating the Einstein coefficients, Franck-Condon factors, r-Centroids, average internuclear separations and radiative lifetimes for N-2 and CO molecules

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Fourier Grid Hamiltonian Method for calculating the Einstein coefficients, Franck-Condon factors, r-Centroids, average internuclear separations and radiative lifetimes for N-2 and CO molecules
 
Creator DIXIT, MK
SRIVASTAVA, A
TEMBE, BL
 
Subject POTENTIAL-ENERGY CURVES
POSITIVE BAND SYSTEM
DIATOMIC-MOLECULES
MORSE OSCILLATORS
GROUND-STATE
TRANSITION
NITROGEN
EIGENFUNCTIONS
EIGENVALUES
PARAMETERS
Einstein coefficients
Radiative lifetimes
Hulburt and Hirschfelder (HH) five constant potential function
Rydberg-Klein-Rees (RKR) potential model
Average internuclear separations
Electronic transition dipole moments
Fourier Grid Hamiltonian (FGH) Method
 
Description The Einstein coefficients and radiative lifetimes for diatomic molecules such as N-2 and CO have been computed using the Fourier Grid Hamiltonian (FGH) method and a comparison with other methods has been made. The Hamiltonian matrix is constructed using the Hulburt and Hirschfelder (HH) potential model and the Rydberg-Klein-Rees (RKR) potential model for diatomic molecules. The FGH method works well for any model of the potential including the tabulated forms of experimental potential energy data. The eigenvalues and vibrational wave-functions for the ground and the exited state of N-2 and CO molecules have been computed by diagonalizing the Hamiltonian matrix. The vibrational wave-functions and eigenvalues for the ground and the excited states are used to calculate the radiative transition parameters such as Einstein coefficients (A(v '' v')), radiative lifetimes, electronic transition dipole moments (R-e(x)), Franck-Condon factors (FCFs), r-Centroids and average internuclear separations for both the models. FGH method work well for both the models. There are good agreements between our computed values of radiative transition parameters for both the models and the values estimated by other methods. (C) 2015 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2016-01-15T04:18:56Z
2016-01-15T04:18:56Z
2015
 
Type Article
 
Identifier JOURNAL OF COMPUTATIONAL SCIENCE, 10,262-269
1877-7503
http://dx.doi.org/10.1016/j.jocs.2015.06.002
http://dspace.library.iitb.ac.in/jspui/handle/100/17739
 
Language en