The method of exponentially correlated Gaussian (ECG) wave functions is extended to the case of multicenter molecular systems with nuclei arranged in a 3-dimensional space. A particular case of a four-center two-electron system, H 2+ 4 , is studied by means of the variational approach. The energies reported in this work are the most accurate available to date.
Jul 31, 2014
May 26, 2014
|Variational calculations on H2+4 using exponentially correlated Gaussian wave functions||Jul 31, 2014|