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

Fingerprint

purines
guanines
adenines
X ray absorption
nucleic acids
nitrogen atoms
self consistent fields
Nitrogen
Derivatives
absorption spectra
nitrogen
shift
Nucleic acids
excitation
Environmental impact
molecules
Absorption spectra
x rays
Atoms
Molecules

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 journalArticle

Mochizuki, Yuji ; Koide, Hiroshi ; Imamura, Toshiyuki ; Takemiya, Hiroshi. / HF-STEX and RASSCF calculations on nitrogen K-shell X-ray absorption of purine base and its derivative. In: Journal of Synchrotron Radiation. 2001 ; Vol. 8, No. 2. pp. 1003-1005.
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