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Interaction of excited molecules with macroradicals in the polymers under irradiation

✍ Scribed by V.K Milinchuk; V.B Taraban; N.M Bol'bit; E.R Klinshpont; I.P Shelukhov

Book ID
114165133
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
96 KB
Volume
185
Category
Article
ISSN
0168-583X

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Density functional calculations with con
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✍ Stefan Grimme πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 710 KB

Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used