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Volumn 20, Issue 5, 1999, Pages 511-530

Vibrational spectra of nucleic acid bases and their Watson-Crick pair complexes

Author keywords

Density functional theory; Gradient corrections; Hydrogen bridges; Nucleic acids; Vibrational spectrum

Indexed keywords


EID: 0000823662     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19990415)20:5<511::AID-JCC4>3.0.CO;2-8     Document Type: Article
Times cited : (121)

References (70)
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    • note
    • In spite of giving large differences in energy, the LSD and BP gradient-corrected approximations yield frequencies and assignments close to each other for single nucleic acids. For H-bonded pairs differences between the two schemes emerge, and the LSD scheme requires improvement.
  • 55
    • 85034551235 scopus 로고    scopus 로고
    • note
    • In the absence of nuclear symmetry, a total of 3N-6 vibrations are obtained for each compound, where N is the number of atoms. With regard to the nomenclature in this work, a bending (wagging) movement is understood as an in-plane (out of plane) vibration.
  • 65
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    • note
    • Supplementary material available from the authors like ground-state geometries and other electronic properties may be requested by e-mail. The visualization of normal modes and animation of vibrations are expected to appear soon in our web page.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.