Open AccessHF‐STEX and RASSCF calculations on nitrogen K ‐shell X‐ray absorption of purine base and its derivative
Author(s) -
Mochizuki Yuji,
Koide Hiroshi,
Imamura Toshiyuki,
Takemiya Hiroshi
Publication year - 2001
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049500017696
Subject(s) - chemistry , guanine , purine , ab initio , nitrogen , nucleic acid , absorption (acoustics) , derivative (finance) , shell (structure) , molecule , ab initio quantum chemistry methods , computational chemistry , absorption spectroscopy , materials science , nucleotide , organic chemistry , physics , biochemistry , quantum mechanics , financial economics , economics , composite material , gene , enzyme
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.