Least-squares refinements and error analysis based on correlated electron diffraction intensities of gaseous molecules

被引:178
作者
Seip, H. M. [1 ]
Strand, T. G. [1 ]
Stolevik, R. [1 ]
机构
[1] Univ Oslo, Dept Chem, Oslo 3, Norway
关键词
D O I
10.1016/0009-2614(69)85125-0
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Average correlation coefficients for the electron diffraction intensities from the Oslo apparatus was computed. Simplified weight matrices P with P-kl depending only on vertical bar k-l vertical bar were calculated from the correlation coefficients and applied in least-squares refinements. The standard deviations obtained for rite structure parameters were typically from 1.2 to 2.5 times larger than those obtained with a diagonal weight matrix. while the more accurate parameters themselves suffered changes which seemed to be of lesser importance.
引用
收藏
页码:617 / 623
页数:7
相关论文
共 15 条
[1]  
ANDERSEN B, IN PRESS ACTA CHEM S
[2]  
BARTELL L, COMMUNICATION
[3]   REINVESTIGATION OF THE MOLECULAR STRUCTURE OF 1,3,5,7-CYCLOOCTATETRAENE BY ELECTRON DIFFRACTION [J].
BASTIANSEN, O ;
HEDBERG, L ;
HEDBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1957, 27 (06) :1311-1317
[4]   THE OSLO ELECTRON DIFFRACTION UNITS FOR GAS WORK [J].
BASTIANSEN, O ;
HASSEL, O ;
RISBERG, E .
ACTA CHEMICA SCANDINAVICA, 1955, 9 (02) :232-238
[5]  
CYVIN SJ, 1968, MOL VIBRATIONS MEAN
[6]  
Hamilton W. C., 1964, STAT PHYS SCI
[7]  
HARGITTAI I, IN PRESS ACTA CHEM S
[8]   LEAST-SQUARES REFINEMENT OF MOLECULAR STRUCTURES FROM GASEOUS ELECTRON-DIFFRACTION SECTOR-MICROPHOTOMETER 2NTENSITY DATA .I. METHOD [J].
HEDBERG, K ;
IWASAKI, M .
ACTA CRYSTALLOGRAPHICA, 1964, 17 (05) :529-&
[9]  
MARKOV P, IN PRESS ACTA CHEM S
[10]   A CRITICAL EXAMINATION OF STATISTICAL METHOD FOR ANALYSIS OF GAS ELECTRON DIFFRACTION DATA [J].
MORINO, Y ;
KUCHITSU, K ;
MURATA, Y .
ACTA CRYSTALLOGRAPHICA, 1965, 18 :549-&