DV-X-ALPHA MOLECULAR-ORBITAL METHOD FOR X-RAY-ABSORPTION NEAR-EDGE STRUCTURE - APPLICATION TO N2 AND CRO42-

被引：16

作者：

NAKAMATSU, H ^{[1
]}

MUKOYAMA, T ^{[1
]}

ADACHI, H ^{[1
]}

机构：

[1] KYOTO UNIV,DEPT MET,KYOTO 606,JAPAN

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS | 1993年 / 32卷

关键词：

THEORETICAL X-RAY ABSORPTION SPECTRA; SHAPE RESONANCE; XANES; MOLECULAR ORBITAL; DV-X-ALPHA METHOD; N2; CRO42-;

D O I：

10.7567/JJAPS.32S2.23

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have performed DV-Xalpha molecular orbital calculations for XANES of the N2 and CrO42- species to confirm our conclusions concerning the origin of shape resonances reported before. The theoretical spectra in the present work are in good agreement with the experimental spectra. Shape resonances for the N2 molecule are examined and, as well as the previous works, found to be due to electron scattering by the attractive potential of molecule, neither due to centrifugal barrier nor another potential barrier.

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页码：23 / 25

页数：3

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