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

Yuji Mochizuki, Hiroshi Koide, Toshiyuki Imamura, Hiroshi Takemiya

Research output: Contribution to journalArticle

15 Citations (Scopus)

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 languageEnglish
Pages (from-to)1003-1005
Number of pages3
JournalJournal of Synchrotron Radiation
Volume8
Issue number2
DOIs
Publication statusPublished - Mar 1 2001
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Radiation
  • Nuclear and High Energy Physics
  • Instrumentation

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