Ab initio calculations of X-ray emission from C60

J. H. Guo; Y. Luo; O. Vahtras; P. Skytt; N. Wassdahl; H. Ågren; J. Nordgren

doi:10.1016/0009-2614(94)00798-5

Ab initio calculations of X-ray emission from C₆₀

J. H. Guo^*
, Y. Luo
, O. Vahtras
, P. Skytt
, N. Wassdahl
, H. Ågren
, J. Nordgren

^*Corresponding author for this work

Uppsala University
Linköping University
University of Minnesota Twin Cities

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	98-102
Number of pages	5
Journal	Chemical Physics Letters
Volume	227
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(94)00798-5
State	Published - 2 Sep 1994
Externally published	Yes

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10.1016/0009-2614(94)00798-5

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title = "Ab initio calculations of X-ray emission from C60 ",

abstract = "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.",

author = "Guo, \{J. H.\} and Y. Luo and O. Vahtras and P. Skytt and N. Wassdahl and H. {\AA}gren and J. Nordgren",

year = "1994",

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doi = "10.1016/0009-2614(94)00798-5",

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T1 - Ab initio calculations of X-ray emission from C60

AU - Guo, J. H.

AU - Luo, Y.

AU - Vahtras, O.

AU - Skytt, P.

AU - Wassdahl, N.

AU - Ågren, H.

AU - Nordgren, J.

PY - 1994/9/2

Y1 - 1994/9/2

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0010763289

U2 - 10.1016/0009-2614(94)00798-5

DO - 10.1016/0009-2614(94)00798-5

M3 - 文章

AN - SCOPUS:0010763289

SN - 0009-2614

VL - 227

SP - 98

EP - 102

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Ab initio calculations of X-ray emission from C₆₀

Abstract

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