Abstract
The 1s → π* inner-shell excitation spectra of seven molecules have been studied using density functional theory along with the unrestricted generalized transition state (uGTS) approach. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). A scaling procedure based on Clementi and Raimondi's rules for atomic screening is applied to the cc-pVTZ basis set of atoms where a partial core-hole is created in the uGTS calculations. The average absolute deviation between our predicted 1s → π* excitation energies and experimental values is only 0.16 eV. Singlet-triplet splittings of C 1s → π* transitions of CO, C2H2, C2H4, and C6H6 also agree with experimental observations. The average absolute deviation of our predicted core-electron binding energies and term values is 0.23 and 0.29 eV, respectively.
| Original language | English |
|---|---|
| Pages (from-to) | 729-732 |
| Number of pages | 4 |
| Journal | Chemical Physics Letters |
| Volume | 262 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 1996 Nov 29 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Density functional computations for inner-shell excitation spectroscopy. / Hu, Ching Han; Chong, Delano P.
In: Chemical Physics Letters, Vol. 262, No. 6, 29.11.1996, p. 729-732.Research output: Contribution to journal › Article
TY - JOUR
T1 - Density functional computations for inner-shell excitation spectroscopy
AU - Hu, Ching Han
AU - Chong, Delano P.
PY - 1996/11/29
Y1 - 1996/11/29
N2 - The 1s → π* inner-shell excitation spectra of seven molecules have been studied using density functional theory along with the unrestricted generalized transition state (uGTS) approach. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). A scaling procedure based on Clementi and Raimondi's rules for atomic screening is applied to the cc-pVTZ basis set of atoms where a partial core-hole is created in the uGTS calculations. The average absolute deviation between our predicted 1s → π* excitation energies and experimental values is only 0.16 eV. Singlet-triplet splittings of C 1s → π* transitions of CO, C2H2, C2H4, and C6H6 also agree with experimental observations. The average absolute deviation of our predicted core-electron binding energies and term values is 0.23 and 0.29 eV, respectively.
AB - The 1s → π* inner-shell excitation spectra of seven molecules have been studied using density functional theory along with the unrestricted generalized transition state (uGTS) approach. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). A scaling procedure based on Clementi and Raimondi's rules for atomic screening is applied to the cc-pVTZ basis set of atoms where a partial core-hole is created in the uGTS calculations. The average absolute deviation between our predicted 1s → π* excitation energies and experimental values is only 0.16 eV. Singlet-triplet splittings of C 1s → π* transitions of CO, C2H2, C2H4, and C6H6 also agree with experimental observations. The average absolute deviation of our predicted core-electron binding energies and term values is 0.23 and 0.29 eV, respectively.
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U2 - 10.1016/S0009-2614(96)01125-6
DO - 10.1016/S0009-2614(96)01125-6
M3 - Article
AN - SCOPUS:0030606164
VL - 262
SP - 729
EP - 732
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 6
ER -