Creator:

Bachorz Rafał A.

Contributor:

Komasa Jacek

Tags:

exponentially correlated Gaussians (ECG), Gaussian geminals, variational optimization, 24H + ion

Abstract:

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.

Place of publishing:

Poznań

Publisher:

OWN

Date submitted:

2005.03.23

Resource Type:

artykuł

Format:

application/pdf

Language:

eng