All electron ab initio calculations on the ScTi molecule: a really hard nut to crack

作者：Kalemos Apostolos^*; Mavridis Aristides

来源：THEORETICAL CHEMISTRY ACCOUNTS, 2013, 132(12): 1408.

DOI：10.1007/s00214-013-1408-y

• ScTi
• Ab initio
• Multireference

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+1)Lambda states and constructed potential energy curves at the MRCI/cc- pvQZ computational level. The ground state of the system is of (6)Delta symmetry with r(e) = 2.65 angstrom 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 D-4 symmetry with similar bonding features lying only 3 kcal/mol higher. An exceptional feature is the rather high Mulliken charge (average value of similar to 0.5 e(-)) transferred to Sc but the small calculated dipole moments.

• 出版日期2013-11-5