INNER-SHELL SPECTROSCOPY OF SF4 - THEORY AND EXPERIMENT

被引:8
作者
BODEUR, S
HITCHCOCK, AP
KOSUGI, N
机构
[1] MENJS CTR UNIV,CEA,CNRS,MIXTE LAB,LURE,F-91405 ORSAY,FRANCE
[2] MCMASTER UNIV,DEPT CHEM,HAMILTON L8S 4M1,ONTARIO,CANADA
[3] KYOTO UNIV,DIV MOLEC ENGN,KYOTO 606,JAPAN
基金
加拿大自然科学与工程研究理事会;
关键词
D O I
10.1016/0301-0104(92)85007-H
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
The S 1 s (K-shell) photoabsorption spectrum of SF4, newly recorded using synchrotron radiation, has been found to differ from the previously reported (Bodeur and Hitchcock, Chem. Phys. 111 (1987) 467). Comparison to literature and to calculations indicate that the earlier spectrum was largely that of SF2O, arising from hydrolysis of SF4. Ab initio DELTA-SCF calculations for excitation at all inner shell edges (S 1s, S 2s, S 2p and F 1s) of SF, are compared to experiment. In addition, the S 1s, S 2s and S 2p spectra of SF2O are calculated and the S 1 s data are compared to experiment. The present experimental S 1 s spectrum of SF4 is in good agreement with both the ab initio SCF calculations and with the experimental S 2s spectrum of SF4.
引用
收藏
页码:293 / 302
页数:10
相关论文
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