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Volumn 976, Issue 1-3, 2010, Pages 333-341

Infrared spectra of methyl isocyanate isolated in Ar, Xe and N2 matrices

Author keywords

Anharmonic calculations; Infrared spectra; Matrix isolation; Methyl isocyanate; Vibrational coupling

Indexed keywords

ANHARMONIC; ANHARMONIC CALCULATIONS; INFRARED SPECTRUM; MATRIX ISOLATION; METHYL ISOCYANATE; VIBRATIONAL COUPLINGS;

EID: 77953709661     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.03.081     Document Type: Article
Times cited : (19)

References (73)
  • 18
    • 77953726358 scopus 로고    scopus 로고
    • See for Example: S.D. Hamill, The New York Times (NY edition), August 27, 2009, p. A23. .
    • See for Example: S.D. Hamill, The New York Times (NY edition), August 27, 2009, p. A23. .
  • 43
    • 0001802479 scopus 로고
    • On the use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules
    • P.C. Hariharan, Ed, Wiley Interscience, New York
    • J. Cížek, On the use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules. in: P.C. Hariharan, (Ed.), Correlation Effects in Atoms and Molecules, Wiley Interscience, New York, 1969, pp 35-91.
    • (1969) Correlation Effects in Atoms and Molecules , pp. 35-91
    • Cížek, J.1
  • 44
    • 77953697515 scopus 로고    scopus 로고
    • J.H. Schachtschneider, F.S. Mortimer. Vibrational Analysis of Polyatomic Molecules. VI. FORTRAN IV Programs for Solving the Vibrational Secular Equation and for the Least-Squares Refinement of Force Constants. Project No. 31450. Structural Interpretation of Spectra, Shell Development Co., Emeryville, CA, 1969.
    • J.H. Schachtschneider, F.S. Mortimer. Vibrational Analysis of Polyatomic Molecules. VI. FORTRAN IV Programs for Solving the Vibrational Secular Equation and for the Least-Squares Refinement of Force Constants. Project No. 31450. Structural Interpretation of Spectra, Shell Development Co., Emeryville, CA, 1969.
  • 50
    • 77953723527 scopus 로고    scopus 로고
    • The refractive index of solid argon at 20 K and at 643.9 nm is equal to 1.2895, as defined by Sinnock and Smith in Ref. [49]. It increases slightly with cooling, but decreases with the increase of wavelength. We extrapolated this value to 1.285 for 8 K and for the Mid-Infrared spectral range.
    • The refractive index of solid argon at 20 K and at 643.9 nm is equal to 1.2895, as defined by Sinnock and Smith in Ref. [49]. It increases slightly with cooling, but decreases with the increase of wavelength. We extrapolated this value to 1.285 for 8 K and for the Mid-Infrared spectral range.
  • 51
    • 77953696954 scopus 로고    scopus 로고
    • Note that baselines of the experimental spectra were corrected in Fig. 2.
    • Note that baselines of the experimental spectra were corrected in Fig. 2.
  • 52
    • 77953704055 scopus 로고    scopus 로고
    • The linear fittings for different theoretical methods, with intercept equal to zero, produced the following B, R and SD values. B3LYP: B = 0.977, R = 0.99995, SD = 4.11; MP2: B = 0.972, R = 0.99963, SD = 11.75; CCSD: B = 0.979, R = 0.99969, SD = 11.39. B, R and SD stand for the slope (i.e. scaling factor), correlation coefficient and standard deviation, respectively.
    • The linear fittings for different theoretical methods, with intercept equal to zero, produced the following B, R and SD values. B3LYP: B = 0.977, R = 0.99995, SD = 4.11; MP2: B = 0.972, R = 0.99963, SD = 11.75; CCSD: B = 0.979, R = 0.99969, SD = 11.39. B, R and SD stand for the slope (i.e. scaling factor), correlation coefficient and standard deviation, respectively.
  • 53
    • 77953717841 scopus 로고    scopus 로고
    • In the scale of the figure, the energies calculated for the CNC bending vibration in harmonic and in anharmonic approximation are practically the same
    • In the scale of the figure, the energies calculated for the CNC bending vibration in harmonic and in anharmonic approximation are practically the same.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.