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QR Decomposition in Least Squares Analysis, with an Application to the Reduction of Rotational Spectra to Molecular Constants

 

作者: N. Badowski,  

 

期刊: Spectroscopy Letters  (Taylor Available online 1987)
卷期: Volume 20, issue 4  

页码: 365-373

 

ISSN:0038-7010

 

年代: 1987

 

DOI:10.1080/00387018708081557

 

出版商: Taylor & Francis Group

 

关键词: rotational constants;QR decomposition;least-squares fit

 

数据来源: Taylor

 

摘要:

A QR decomposition and the modification of the Gram-Schmidt method in least-squares analysis are presented, as well as a detailed description of the numerical calculation of the rotational constants. The ordinary least-squares technique with the construction of normal equations and the corrected least-squares technique with QR decomposition are compared. These procedures were tested using well-defined synthetic data and the published microwave data on the CS2. molecule.

 

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