HF-STEX and RASSCF calculations on nitrogen K-shell X-ray absorption of purine base and its derivative

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 investig...

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Bibliographic Details
Published in:Journal of synchrotron radiation 2001-03, Vol.8 (2), p.1003-1005
Main Authors: Mochizuki, Yuji, Koide, Hiroshi, Imamura, Toshiyuki, Takemiya, Hiroshi
Format: Article
Language:English
Subjects:
Adenine - chemistry
Guanine - chemistry
Models, Chemical
Nitrogen - chemistry
Nucleic Acids - chemistry
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Summary: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.
ISSN:1600-5775
0909-0495
1600-5775
DOI:10.1107/S0909049500017696