Wydział Chemii

Jarosław Panek

Zdzisław Latajka

1999

Journal of Physical Chemistry A

103

6845-6850

10.1021/jp9912657

Naukowa

Angielski

Artykuł

Various possible structures for neutral ML complexes (M = Al, Ga; L = C0₂, CS₂, and COS) are investigated using density functional methods and the Moller-Plesset perturbation approach. Formation of C_2v and C_s species is observed. Obtained vibrational frequencies are compared with experimental data. Differences between CO₂ and CS₂ adducts are discussed. Absence of C_2v species for MCS₂ complexes, as seen in experiments, is consistent with calculated relative energies. Erratic behavior of the MP2 method when excluding core electrons from correlation suggests that for gallium 3d semi-core electrons of GaCO₂2 complex play an important role in complex formation. Very small (ca. -3 kcal/mol) binding energies explain major difficulties in experimental observation of GaCO₂ complexes. To investigate this matter further, calculations for experimentally unknown MCOS complexes have been performed.

http://dx.doi.org/10.1021/jp9912657

https://www.acs.org/content/acs/en.html