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Ab Initio Computation of the Spin Population of Substituted α-Nitronyl Nitroxide Radicals

 

作者: JuanJ. Novoa,   Fernando Mota,   Jaume Veciana,   Joan Cirujeda,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  （Taylor Available online 1995）
卷期: Volume 271, issue 1  

页码: 79-90

 

ISSN:1058-725X

 

年代: 1995

 

DOI:10.1080/10587259508034040

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The ability of various ab initio methods (UHF, ROHF, MCSCF, MP2, CISD, CCD) to reproduce the experimental information on the spin distribution over various substituted α-nitronyl nitroxide radicals was tested using various basis sets which range from single zeta to near Hartree-Fock limit quality.

 

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