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Structural, Potential Surface and Vibrational Spectroscopy Studies of Hypophosphorous Acid in the Gas Phase and Chain Conformation. A Theoretical Study

Ahmadi, I.    (Chemistry Department, Urmia University   ); Rahemi, H.    (Chemistry Department, Urmia University   ); Tayyari, S.F.    (Chemistry Department, Ferdowsi University  );
  • 초록

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  • 주제어

    DFT .   IR .   VCD .   Vibrational Spectra .   Isomeric Pathway .   Hypo Phosphorous Acid.  

  • 이미지/표/수식 (19)

    • Assignments of the calculated frequencies (Cm-1) of the HPA and HPAdwith used methods and comparison of them with the solid state spectra
    • Optimized Parameters for central HPA unit (in Angstroms and Degrees)B3LYP/6-31G**
    • Assignments of the calculated frequencies (with B3LYP/6-311G** in cm-1) of Mono-, Tri- , Penta-mers of the HPA, which are compared with solid state spectra.
    • The optimized geometrical parameters of the HPA (in Angstroms and Degrees)

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  • 참고문헌 (29)

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