Abstract
The nitrogen K-shell X-ray absorption spectra of the purine bases present in nucleic acids, adenine and guanine, were analyzed by using ab initio Hartree-Fock static exchange and restricted-active-space self-consistent-field calculations. A variety of derivative molecules were calculated to investigate the energetic shifts due to environmental effects on the nitrogen atoms. Shake-up excitations were also addressed.
| Original language | English |
|---|---|
| Pages (from-to) | 1003-1005 |
| Number of pages | 3 |
| Journal | Journal of Synchrotron Radiation |
| Volume | 8 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - Mar 1 2001 |
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All Science Journal Classification (ASJC) codes
- Radiation
- Nuclear and High Energy Physics
- Instrumentation
Cite this
HF-STEX and RASSCF calculations on nitrogen K-shell X-ray absorption of purine base and its derivative. / Mochizuki, Yuji; Koide, Hiroshi; Imamura, Toshiyuki; Takemiya, Hiroshi.
In: Journal of Synchrotron Radiation, Vol. 8, No. 2, 01.03.2001, p. 1003-1005.Research output: Contribution to journal › Article
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TY - JOUR
T1 - HF-STEX and RASSCF calculations on nitrogen K-shell X-ray absorption of purine base and its derivative
AU - Mochizuki, Yuji
AU - Koide, Hiroshi
AU - Imamura, Toshiyuki
AU - Takemiya, Hiroshi
PY - 2001/3/1
Y1 - 2001/3/1
N2 - The nitrogen K-shell X-ray absorption spectra of the purine bases present in nucleic acids, adenine and guanine, were analyzed by using ab initio Hartree-Fock static exchange and restricted-active-space self-consistent-field calculations. A variety of derivative molecules were calculated to investigate the energetic shifts due to environmental effects on the nitrogen atoms. Shake-up excitations were also addressed.
AB - The nitrogen K-shell X-ray absorption spectra of the purine bases present in nucleic acids, adenine and guanine, were analyzed by using ab initio Hartree-Fock static exchange and restricted-active-space self-consistent-field calculations. A variety of derivative molecules were calculated to investigate the energetic shifts due to environmental effects on the nitrogen atoms. Shake-up excitations were also addressed.
UR - http://www.scopus.com/inward/record.url?scp=0035289048&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0035289048&partnerID=8YFLogxK
U2 - 10.1107/S0909049500017696
DO - 10.1107/S0909049500017696
M3 - Article
C2 - 11512701
AN - SCOPUS:0035289048
VL - 8
SP - 1003
EP - 1005
JO - Journal of Synchrotron Radiation
JF - Journal of Synchrotron Radiation
SN - 0909-0495
IS - 2
ER -