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Calculation of the structure and electronic spectra of melam and its ions

✍ Scribed by É. M. Moncharzh; N. K. Gavrilova; V. A. Gal'perin; A. I. Finkel'shtein

Publisher
SP MAIK Nauka/Interperiodica
Year
1983
Tongue
English
Weight
193 KB
Volume
23
Category
Article
ISSN
0022-4766

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Electronic structure calculations of FO and its anion have been performed at rhe QClSD(T) level of ab initio theory using 6-3 l+ G\* and extended Gaussian basis sets. The adiabatic electron affinity of FO is calculated to be 2.08 i 0.2 eV. The 'I+ anion, which is bound by 3 eV. dissociates to Ft O-r