TY - JOUR
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.
KW - CASSCF
KW - DFT
KW - Double core hole electron spectroscopy
KW - K-shell and L-shell
KW - Silicon compounds
UR - http://www.scopus.com/inward/record.url?scp=79958773379&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79958773379&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2011.04.015
DO - 10.1016/j.chemphys.2011.04.015
M3 - Article
AN - SCOPUS:79958773379
VL - 384
SP - 28
EP - 35
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 1-3
ER -