Calculation of scalar nuclear spin-spin coupling in a noble-gas mixture
|Author:||Vaara, Juha1; Romalis, Michael V.2|
1NMR Research Unit, University of Oulu, P.O. Box 3000, FI-90014 Oulu, Finland
2Department of Physics, Princeton University, Princeton, New Jersey 08544, USA
|Online Access:||PDF Full Text (PDF, 0.7 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe2019061720797
American Physical Society,
|Publish Date:|| 2019-06-17
Indirect spin-spin interactions between nuclei bound in a molecule are well known in nuclear magnetic resonance, but such interactions between unbound atoms are less well studied and are often assumed to be zero. We present a precision calculation of this interaction between ¹²⁹Xe and ³He nuclei in a gas. Relativistic, state-of-the-art electronic structure theory is used to compute the scalar coupling constant \(J(R)\) and the interatomic potential energy function \(V(R)\) as functions of the Xe-He internuclear distance \(R\). Using virial expansion we find the nuclear spin enhancement factor κ = −0.0105 ± 0.0015, in excellent agreement with recent experiments. This interaction is particularly important for precision measurements using nuclear spin comagnetometers.
Physical review. A
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
114 Physical sciences
116 Chemical sciences
Academy of Finland (Grant No. 296292) and University of Oulu (Kvantum Institute) are thanked for ﬁnancial support, as well as CSC-IT Center for Science (Espoo, Finland) and Finnish Grid and Cloud Infrastructure (persistent identiﬁer urn:nbn:ﬁ:research-infras-2016072533), for computational resources.
|Academy of Finland Grant Number:||
296292 (Academy of Finland Funding decision)
The formula of the HFD-B potential and fit parameters for both V (R) and J(R):
© 2019 American Physical Society. All rights reserved. Published in this repository with the kind permission of the publisher.