A review is given of the application of the multi-reference configuration interaction method for the ab initio calculation of potential-energy surfaces for molecular ions. The importance of using adequate basis sets and of choosing suitable sets of reference configurations is discussed. Recent calculations for SiH+ and SiH+2 are outlined in the context of their relevance to recent spectroscopic and dynamical experiments.
D. M. Hirst, J. Chem. Soc., Faraday Trans. 2, 1987, 83, 61 DOI: 10.1039/F29878300061
To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.
If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.
If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.
Read more about how to correctly acknowledge RSC content.
Please wait while we load your content...