Abstract
Structures and energies for BLin (n = 1-3) are investigated with various basis sets and with different levels of theory, including single reference- and multireference-based correlated methods up to QCISD(T)/6-311+G-(3df)//MP2(full)/6-311+G(d), MCQDPT2/6-311+G(2df)// CASSCF/6-31G(d), G2, and G2(MP2) theory. BLi (3Πg), BLi2 (2B2), and BLi3 (C2v) are global minima with respective atomization energies of ∼26, 55, and 95 kcal/mol. Their structures are not strongly influenced by the size of the basis set nor by the method of electron correlation employed. Energetics for low-lying excited states of BLi and BLi2 were determined. The dissociaton energies obtained with B3LYP/6-31G(d) theory are in excellent agreement with those obtained with the highest levels of theory.
Original language | English |
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Pages (from-to) | 1608-1614 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry A |
Volume | 102 |
Issue number | 9 |
DOIs | |
Publication status | Published - 26 Feb 1998 |
Externally published | Yes |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry