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

doi:10.1107/S0909049500017696

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 journal › Article › peer-review

17 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 language	English
Pages (from-to)	1003-1005
Number of pages	3
Journal	Journal of Synchrotron Radiation
Volume	8
Issue number	2
DOIs	https://doi.org/10.1107/S0909049500017696
Publication status	Published - Mar 1 2001
Externally published	Yes

All Science Journal Classification (ASJC) codes

Radiation
Nuclear and High Energy Physics
Instrumentation

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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.",

author = "Yuji Mochizuki and Hiroshi Koide and Toshiyuki Imamura and Hiroshi Takemiya",

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AU - Koide, Hiroshi

AU - Imamura, Toshiyuki

AU - Takemiya, Hiroshi

PY - 2001/3/1

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AB - 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.

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

Abstract

All Science Journal Classification (ASJC) codes

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