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Erschienen in:
2015 | OriginalPaper | Buchkapitel
All electron ab initio calculations on the ScTi molecule: a really hard nut to crack
verfasst von : Apostolos Kalemos, Aristides Mavridis
Erschienen in: Thom H. Dunning, Jr.
Verlag: Springer Berlin Heidelberg
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The lightest and yet completely unexplored intermetallic ScTi system has been studied by high-level ab initio methods and quantitative basis sets. We have studied in all 21
2S+1K
Λ states and constructed potential energy curves at the MRCI/cc–pvQZ computational level. The ground state of the system is of
6
Δ symmetry with
r
e
= 2.65 Å and
D
e
= 32.4 kcal/mol with respect to the adiabatic fragments or
D
e
0
= 10.4 kcal/mol with respect to the ground state atoms while its first excited state seems to be of
4
Δ symmetry with similar bonding features lying only 3 kcal/mol higher. An exceptional feature is the rather high Mulliken charge (average value of ~0.5 e
-
) transferred to Sc but the small calculated dipole moments.