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Electron-correlated calculations of the nuclear shielding constants and shielding polarizabilities for H2, N2, HF and CO

 

作者: DavidM. Bishop,   SŁawomirM. Cybulski,  

 

期刊: Molecular Physics  (Taylor Available online 1993)
卷期: Volume 80, issue 1  

页码: 209-211

 

ISSN:0026-8976

 

年代: 1993

 

DOI:10.1080/00268979300102191

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The nuclear magnetic shielding σ in a molecule is changed by the presence of an external uniform electric field. This change may be expressed in terms of the shielding polarizabilities σ′ and σ″. Values of σ′ and σ″ have been evaluated for H2, N2, HF and CO using a combination of the second order Møller-Plesset theory (MP2) and the finite-field perturbation theory. The effects of electron correlation on the σ′ and σ″ tensors for N2, HF and CO are seen to be sufficiently large that a higher-order theory than MP2 will be necessary to account for them fully.

 

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