Theoretical spectroscopy on K-2, K-1L-1, and L-2 double core hole states of SiX4 (X = H, F, Cl, and CH3) molecules

Osamu Takahashi; Motomichi Tashiro; Masahiro Ehara; Katsuyoshi Yamasaki; Kiyoshi Ueda

doi:10.1016/j.chemphys.2011.04.015

Theoretical spectroscopy on K^-2, K^-1L^-1, and L^-2 double core hole states of SiX₄ (X = H, F, Cl, and CH₃) molecules

Osamu Takahashi, Motomichi Tashiro, Masahiro Ehara, Katsuyoshi Yamasaki, Kiyoshi Ueda

Division of Measurements

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

26 Citations (Scopus)

Abstract

We have investigated the K^-2, K^-1L^-1, and L^-2 double core hole (DCH) states of the SiX₄ (X = H, F, Cl, and CH₃) molecules using the CASSCF and DFT methods aiming at the DCH electron spectroscopy. The Si 1s IPs and DIPs of the present molecules and the generalized relaxation energies are compared and analyzed. The values extracted from the excess relaxation energy agree well with the generalized relaxation energy. The effect of the substituents (H, F, Cl, and CH₃) surrounding the central Si atom is examined. The present results illustrate that the DCH electron spectroscopy for K^-2, K^-1L ^-1, and L^-2 DCH states is useful for the chemical analysis.

Original language	English
Pages (from-to)	28-35
Number of pages	8
Journal	Chemical Physics
Volume	384
Issue number	1-3
DOIs	https://doi.org/10.1016/j.chemphys.2011.04.015
Publication status	Published - 2011 Jun 16

Keywords

CASSCF
DFT
Double core hole electron spectroscopy
K-shell and L-shell
Silicon compounds

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/j.chemphys.2011.04.015

Cite this

@article{ac19a7a051f94d99a86c698a477ca5f1,

title = "Theoretical spectroscopy on K-2, K-1L-1, and L-2 double core hole states of SiX4 (X = H, F, Cl, and CH3) molecules",

abstract = "We have investigated the K-2, K-1L-1, and L-2 double core hole (DCH) states of the SiX4 (X = H, F, Cl, and CH3) molecules using the CASSCF and DFT methods aiming at the DCH electron spectroscopy. The Si 1s IPs and DIPs of the present molecules and the generalized relaxation energies are compared and analyzed. The values extracted from the excess relaxation energy agree well with the generalized relaxation energy. The effect of the substituents (H, F, Cl, and CH3) surrounding the central Si atom is examined. The present results illustrate that the DCH electron spectroscopy for K-2, K-1L -1, and L-2 DCH states is useful for the chemical analysis.",

keywords = "CASSCF, DFT, Double core hole electron spectroscopy, K-shell and L-shell, Silicon compounds",

author = "Osamu Takahashi and Motomichi Tashiro and Masahiro Ehara and Katsuyoshi Yamasaki and Kiyoshi Ueda",

note = "Funding Information: O.T. acknowledges the support by the Cooperative Research Program of {\textquoteleft}{\textquoteleft}Network Joint Research Center for Materials and Devices{\textquoteright}{\textquoteright}. M.E. acknowledges the support from JST-CREST, Grants-in-Aid for Scientific Research from JSPS and MEXT of Japan. K.U. acknowledges the support from by the Budget for {\textquoteleft}{\textquoteleft}Promotion of X-ray Free Electron Laser Research{\textquoteright}{\textquoteright} from MEXT, by the Management Expenses Grants for National Universities Corporations from MEXT, by Grants-in-Aid for Scientific Research from JSPS, and IMRAM research program. ",

year = "2011",

month = jun,

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doi = "10.1016/j.chemphys.2011.04.015",

language = "English",

volume = "384",

pages = "28--35",

journal = "Chemical Physics",

issn = "0301-0104",

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T1 - Theoretical spectroscopy on K-2, K-1L-1, and L-2 double core hole states of SiX4 (X = H, F, Cl, and CH3) molecules

AU - Takahashi, Osamu

AU - Tashiro, Motomichi

AU - Ehara, Masahiro

AU - Yamasaki, Katsuyoshi

AU - Ueda, Kiyoshi

N1 - Funding Information: O.T. acknowledges the support by the Cooperative Research Program of ‘‘Network Joint Research Center for Materials and Devices’’. M.E. acknowledges the support from JST-CREST, Grants-in-Aid for Scientific Research from JSPS and MEXT of Japan. K.U. acknowledges the support from by the Budget for ‘‘Promotion of X-ray Free Electron Laser Research’’ from MEXT, by the Management Expenses Grants for National Universities Corporations from MEXT, by Grants-in-Aid for Scientific Research from JSPS, and IMRAM research program.

PY - 2011/6/16

Y1 - 2011/6/16

N2 - We have investigated the K-2, K-1L-1, and L-2 double core hole (DCH) states of the SiX4 (X = H, F, Cl, and CH3) molecules using the CASSCF and DFT methods aiming at the DCH electron spectroscopy. The Si 1s IPs and DIPs of the present molecules and the generalized relaxation energies are compared and analyzed. The values extracted from the excess relaxation energy agree well with the generalized relaxation energy. The effect of the substituents (H, F, Cl, and CH3) surrounding the central Si atom is examined. The present results illustrate that the DCH electron spectroscopy for K-2, K-1L -1, and L-2 DCH states is useful for the chemical analysis.

AB - We have investigated the K-2, K-1L-1, and L-2 double core hole (DCH) states of the SiX4 (X = H, F, Cl, and CH3) molecules using the CASSCF and DFT methods aiming at the DCH electron spectroscopy. The Si 1s IPs and DIPs of the present molecules and the generalized relaxation energies are compared and analyzed. The values extracted from the excess relaxation energy agree well with the generalized relaxation energy. The effect of the substituents (H, F, Cl, and CH3) surrounding the central Si atom is examined. The present results illustrate that the DCH electron spectroscopy for K-2, K-1L -1, and L-2 DCH states is useful for the chemical analysis.

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KW - Double core hole electron spectroscopy

KW - K-shell and L-shell

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