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Kinetically balanced Gaussian basis-set approach to relativistic Compton profiles of atoms

DSpace at IIT Bombay

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Field Value
 
Title Kinetically balanced Gaussian basis-set approach to relativistic Compton profiles of atoms
 
Creator JAISWAL, P
SHUKLA, A
 
Subject dirac-fock calculations
x-rays
configuration-interaction
bound electrons
cross-section
shell atoms
scattering
approximation
states
n2
 
Description Atomic Compton profiles (CPs) are a very important property which provide us information about the momentum distribution of atomic electrons. Therefore, for CPs of heavy atoms, relativistic effects are expected to be important, warranting a relativistic treatment of the problem. In this paper, we present an efficient approach aimed at ab initio calculations of atomic CPs within a Dirac-Hartree-Fock (DHF) formalism, employing kinetically balanced Gaussian basis functions. The approach is used to compute the CPs of noble gases ranging from He to Rn, and the results have been compared to the experimental and other theoretical data, wherever possible. The influence of the quality of the basis set on the calculated CPs has also been systematically investigated.
 
Publisher AMERICAN PHYSICAL SOC
 
Date 2011-07-17T15:28:13Z
2011-12-26T12:50:22Z
2011-12-27T05:49:40Z
2011-07-17T15:28:13Z
2011-12-26T12:50:22Z
2011-12-27T05:49:40Z
2007
 
Type Article
 
Identifier PHYSICAL REVIEW A, 75(2), -
1050-2947
http://dx.doi.org/10.1103/PhysRevA.75.022504
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4770
http://hdl.handle.net/10054/4770
 
Language en