화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.102, No.50, 10424-10429, 1998
Heats of formation of GaCl3 and its fragments
The heats of formation of GaCl3 and its fragments are computed. The geometries and frequencies are obtained at the B3LYP level. The CCSD(T) approach is used to solve the correlation problem. The effect of Ga 3d correlation is studied and found to affect the bond energies by up to 1 kcal/mol. Both basis set extrapolation and bond functions are considered as ways to approach the basis set limit. Spin-orbit and scalar relativistic effects are also considered.