One-Center Nonrelativistic Integrals of Second Order for the NMR Shielding Tensor
Computational Physics
2019-01-04 v3
Abstract
This work presents the analytical development of one-center nonrelativistic integrals of second order for the NMR (nuclear magnetic resonance) shielding tensor. The main difficulty in the analytical and numerical treatments of these integrals arise from the presence of in the operator. Compact analytical formulae are obtained using the Fourier transform formalism. Moreover, the obtained formulae are computationally convenient and can be computed to machine accuracy.
Keywords
Cite
@article{arxiv.1806.02009,
title = {One-Center Nonrelativistic Integrals of Second Order for the NMR Shielding Tensor},
author = {B. Abouzaid and M. Essaouini and H. Safouhi},
journal= {arXiv preprint arXiv:1806.02009},
year = {2019}
}
Comments
13 pages