화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.106, No.5, 783-784, 2002
Ab initio studies of MgNen+ complexes with n=1-4
MgNen+ complexes, with n = 1-4, are investigated by performing ab initio calculations, using the MP2- (full)/6-311 + G(3df) method, as implemented by the Gaussian 98 computer program. The complexes are found to be stable and the agreement with the experimental data available for n = 1 is good. Accordingly, the predicted geometries of larger clusters should be reliable.