AB-INITIO CALCULATIONS OF X-RAY-EMISSION FROM C-60

被引：16

作者：

GUO, JH

LUO, Y

VAHTRAS, O

SKYTT, P

WASSDAHL, N

AGREN, H

NORDGREN, J

机构：

[1] UNIV UPPSALA,DEPT PHYS,BOX 530,S-75121 UPPSALA,SWEDEN

[2] MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55415

[3] LINKOPING UNIV,INST PHYS & MEASUREMENT TECHNOL,S-58183 LINKOPING,SWEDEN

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 227卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)00798-5

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 X-ray emission spectrum of the C60 molecule is analyzed by ab initio Hartree-Fock calculations. The dependency of the X-ray emission intensities on the size of the applied basis sets indicate that the obtained large basis set results provide a true representation of the one-particle X-ray emission spectrum of C60. The results are found to be useful for assigning structures in the experimental spectrum.

引用

收藏

页码：98 / 102

页数：5

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