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Molecular applications of coupled-cluster-based linear response theory: Inner and outer valence ionization potentials of nitrogen and water

✍ Scribed by Saroj K. Mukhopadhyay; Dhiman Sinha; M. Durga Prasad; Debashis Mukherjee

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 450 KB
Volume: 117
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80279-7

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✦ Synopsis

We report the lirst ab imtio molecular applications of our recenlly formulated linear respon.se theory in Ihe c~~uplcd-clus~~ rramework for calcula~ng mner and outer valence ionization potentials (IPs) The response model utilizes the coupled-cluslcr representation for Ihe ground smte q, and calculates the linear response or qv as it IS subjected to the coupling of a pbo~on field of frequency o whxh destroys an electron. The poles of the response runclion provide rhe IPs. Apphcat~ons to Hz0 and N, show encouraging results.

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