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 investigate the energetic shifts due to environmental effects on the nitrogen atoms. Shake-up excitations were also addressed.
Mochizuki
Y
Y
CCSE, Japan Atomic Energy Research Institute, Tokyo, Japan. mochi@koma.jaeri.go.jp
Koide
H
H
Imamura
T
T
Takemiya
H
H
D000225:Adenine / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry; D008956:Models, Chemical; D009584:Nitrogen / Q000737:chemistry*; D009696:Nucleic Acids / Q000737:chemistry
D009696:Nucleic Acids; D006147:Guanine; D000225:Adenine; D009584:Nitrogen