A new nonperturbative theory of core-hole ionizations: a compact cluster-expansion technique for treating relaxation effects

Mukhopadhyay Jr., Debasis ; Chaudhuri, Rajat ; Mukherjee, Debashis (1990) A new nonperturbative theory of core-hole ionizations: a compact cluster-expansion technique for treating relaxation effects Chemical Physics Letters, 172 (6). pp. 515-521. ISSN 0009-2614

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...

Related URL: http://dx.doi.org/10.1016/0009-2614(90)80149-8

Abstract

We have introduced in this paper a new cluster-expansion ansatz for the wave-operator Ω that incorporates orbital relaxation and differential correlation effects in a compact and efficient manner. The ansatz utilizes a Thouless-type transformation inducing these effects via a seminormal ordered exponential-type cluster operator, denoted as expr[T+Sc+Sr], with T, Sc and Sr as the core-correlation, valence-correlation and relaxation-cum-differential-correlation cluster operators, respectively. The theory is illustrated by using the example of one-valence core ionizations. Numerical applications illustrate both the superiority of the method to the normal-ordered ansatz for Ω, and the relative unimportance of Sc for this problem.

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Deposited On:23 Nov 2010 13:03
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