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The electronic structure of Ti(BH4)3: Photoelectron spectra and calculation of vertical ionization energies

Abstract:

He I and He II PE spectra of Ti(BH4)3 are reported and assigned by reference to density functional calculations on the molecule and cation. The performance of different functionals in predicting the first vertical ionization energy is assessed. Calculations based on hybrid functionals are found to give ionisation energies closer to the experimental value than those using pure density functionals. The accuracy of the ΔSCF method and time dependent density functional theory in calculating highe...

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Publisher copy:
10.1016/j.ica.2007.04.022
Journal:
Inorganica Chimica Acta More from this journal
Volume:
361
Issue:
2
Pages:
462-466
Publication date:
2008-01-15
DOI:
ISSN:
0020-1693
Language:
English
Keywords:
Pubs id:
pubs:94481
UUID:
uuid:f1f30450-ba63-4af5-8ea1-a4dbdf5c3fdc
Local pid:
pubs:94481
Source identifiers:
94481
Deposit date:
2012-12-19

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