메뉴 건너뛰기




Volumn 105, Issue 16, 2001, Pages 3949-3960

Inelastic Neutron Scattering: A Tool in Molecular Vibrational Spectroscopy and a Test of ab Initio Methods

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; INTERAMOLECULAR INTERACTIONS;

EID: 0035953956     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp004429o     Document Type: Article
Times cited : (75)

References (54)
  • 1
    • 85037300241 scopus 로고    scopus 로고
    • See http://www.ncnr.nist.gov/resources/n-lengths/ for data for other elements.
  • 3
    • 0004350202 scopus 로고    scopus 로고
    • [Angew. Chemie. 2000, 112, 524-526].
    • (2000) Angew. Chemie. , vol.112 , pp. 524-526
  • 4
    • 85037320510 scopus 로고    scopus 로고
    • See
    • Tomkinson, J. (See http://www.isis.rl.ac.uk/molecularSpectroscopy/ tosca/index.htm adamantane).
    • Tomkinson, J.1
  • 5
    • 0011083273 scopus 로고    scopus 로고
    • Harmonic Vibrational Frequencies-An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic ConfigurationInteraction, Density-Functional Theory, and Semiempirical Scale Factors
    • Scott, A. P.; Radom, L. Harmonic Vibrational Frequencies-An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic ConfigurationInteraction, Density-Functional Theory, and Semiempirical Scale Factors. J. Phys. Chem. 1996, 700, 16502-16513.
    • (1996) J. Phys. Chem. , vol.700 , pp. 16502-16513
    • Scott, A.P.1    Radom, L.2
  • 6
    • 85037293416 scopus 로고    scopus 로고
    • Unpublished results from TOSCA-1 at ISIS
    • Hudson, B. S.; Parker, S. F. Unpublished results from TOSCA-1 at ISIS.
    • Hudson, B.S.1    Parker, S.F.2
  • 8
    • 0000329855 scopus 로고    scopus 로고
    • 3: Ab initio and DFT Studies of Structure, Vibrations, and Inelastic Neutron Scattering Spectra
    • 3: Ab initio and DFT Studies of Structure, Vibrations, and Inelastic Neutron Scattering Spectra. J. Phys. Chem. A 2000, 104, 982-989.
    • (2000) J. Phys. Chem. a , vol.104 , pp. 982-989
    • Braden, D.A.1    Hudson, B.S.2
  • 10
    • 0000323108 scopus 로고    scopus 로고
    • Full Longitudinal Acoustic Mode (LAM) Spectrum of an n-Alkane: Comparison of Observed and Computed Incoherent Inelastic Neutron Scattering Spectrum of n-Octadecane
    • Parker, S. F.; Braden, D. A.; Tomkinson, J.; Hudson, B. S. Full Longitudinal Acoustic Mode (LAM) Spectrum of an n-Alkane: Comparison of Observed and Computed Incoherent Inelastic Neutron Scattering Spectrum of n-Octadecane. J. Phys. Chem. B 1998, 102, 5955-5956.
    • (1998) J. Phys. Chem. B , vol.102 , pp. 5955-5956
    • Parker, S.F.1    Braden, D.A.2    Tomkinson, J.3    Hudson, B.S.4
  • 11
    • 0001110547 scopus 로고    scopus 로고
    • Inelastic Neutron Scattering Spectra of the Longitudinal Acoustic Modes of the Normal Alkanes from Pentane to Pentacosane
    • Braden, D. A.; Parker, S. F.; Tomkinson, J.; Hudson, B. S. Inelastic Neutron Scattering Spectra of the Longitudinal Acoustic Modes of the Normal Alkanes from Pentane to Pentacosane. J. Chem. Phys. 1999, 111, 429-439.
    • (1999) J. Chem. Phys. , vol.111 , pp. 429-439
    • Braden, D.A.1    Parker, S.F.2    Tomkinson, J.3    Hudson, B.S.4
  • 12
    • 0034695667 scopus 로고    scopus 로고
    • Experimental test of the validity of the use of the n-alkanes as model compounds for polyethylene
    • Parker, S. F.; Tomkinson, J.; Braden, D. A.; Hudson, B. S. Experimental test of the validity of the use of the n-alkanes as model compounds for polyethylene. Chem. Commun. 2000, 165-166.
    • (2000) Chem. Commun. , pp. 165-166
    • Parker, S.F.1    Tomkinson, J.2    Braden, D.A.3    Hudson, B.S.4
  • 13
    • 36849132643 scopus 로고
    • Normal Frequencies of Skeletal Bending Vibration of Planar Zigzag Chain with Finite Length
    • Okada, K. Normal Frequencies of Skeletal Bending Vibration of Planar Zigzag Chain with Finite Length. J. Chem. Phys. 1965, 43, 2497.
    • (1965) J. Chem. Phys. , vol.43 , pp. 2497
    • Okada, K.1
  • 14
    • 0000333462 scopus 로고    scopus 로고
    • Atwood, J. L., Davies, J. E. D., MacNicol, D. D., Vogtle, F., Eds.
    • Hollingsworth, M. D.; Harris, K. D. M. Compr. Supramol. Chem. 1996, 6, 177; Atwood, J. L., Davies, J. E. D., MacNicol, D. D., Vogtle, F., Eds.
    • (1996) Compr. Supramol. Chem. , vol.6 , pp. 177
    • Hollingsworth, M.D.1    Harris, K.D.M.2
  • 15
    • 0034966612 scopus 로고    scopus 로고
    • 4 inclusion complexes for inelastic neutron scattering vibrational studies
    • 4 inclusion complexes for inelastic neutron scattering vibrational studies. Mol. Cryst. Liq. Cryst. 2001, 356, 423-432.
    • (2001) Mol. Cryst. Liq. Cryst. , vol.356 , pp. 423-432
    • Hudson, B.S.1
  • 16
    • 33644930396 scopus 로고
    • Ab initio studies of hydrogen bonding on N_methylacetamide: Structure, cooperativity, and internal rotational barriers
    • Guo, H.; Karplus, M. Ab initio studies of hydrogen bonding on N_methylacetamide: structure, cooperativity, and internal rotational barriers. J. Phys. Chem. 1992, 96, 7273-7274.
    • (1992) J. Phys. Chem. , vol.96 , pp. 7273-7274
    • Guo, H.1    Karplus, M.2
  • 17
    • 0000500103 scopus 로고
    • Phonon wings in inelastic neutron scattering spectroscopy: The harmonic approximation
    • Tomkinson, J.; Kearley, G. J. Phonon wings in inelastic neutron scattering spectroscopy: The harmonic approximation. J. Chem. Phys. 1989, 91, 5164-5169.
    • (1989) J. Chem. Phys. , vol.91 , pp. 5164-5169
    • Tomkinson, J.1    Kearley, G.J.2
  • 18
    • 33750816708 scopus 로고
    • A review of the analysis of molecular vibrations using INS
    • Kearley, G. J. A review of the analysis of molecular vibrations using INS. Nucl. Instr. Methods Phys. Res. A 1995, 354, 53-58.
    • (1995) Nucl. Instr. Methods Phys. Res. a , vol.354 , pp. 53-58
    • Kearley, G.J.1
  • 19
    • 0034333219 scopus 로고    scopus 로고
    • The inelastic incoherent neutron spectrum of crystalline oxamide
    • Hudson, B.; Tse, J.; Zgierski, M. Z.; Braden, D. A. The inelastic incoherent neutron spectrum of crystalline oxamide. Chem. Phys. 2000, 261, 249-260.
    • (2000) Chem. Phys. , vol.261 , pp. 249-260
    • Hudson, B.1    Tse, J.2    Zgierski, M.Z.3    Braden, D.A.4
  • 20
    • 85037291441 scopus 로고    scopus 로고
    • Personal communication
    • Yildirim, T. Personal communication.
    • Yildirim, T.1
  • 21
    • 0000975072 scopus 로고
    • Incoherent inelastic neutron scattering from hexamethylenetetramine and adamantane
    • Thomas, M. W.; Ghosh, R. E. Incoherent inelastic neutron scattering from hexamethylenetetramine and adamantane. Mol. Phys. 1975, 29, 1489-1506.
    • (1975) Mol. Phys. , vol.29 , pp. 1489-1506
    • Thomas, M.W.1    Ghosh, R.E.2
  • 22
    • 85037324670 scopus 로고    scopus 로고
    • Structure and Dynamics from First Principles
    • AIP Press: Melville, NY, Chapter 37, Johnson, M. R., Kearley, G. J., Buttner, H. G., Eds. See also
    • Payne, M. C. Structure and Dynamics from First Principles. In Proc. N2M Workshop on Neutrons and Numerical Methods, Grenoble, 1998; AIP Press: Melville, NY, 1999; Vol. 479, Chapter 37, pp 3-8; Johnson, M. R., Kearley, G. J., Buttner, H. G., Eds. See also http://www.msi.com/ materials/refs/castep/castep_topic.html.
    • (1999) Proc. N2M Workshop on Neutrons and Numerical Methods, Grenoble, 1998 , vol.479
    • Payne, M.C.1
  • 23
    • 0001200780 scopus 로고    scopus 로고
    • DMol3 DFT studies: From molecules and molecular environments to surfaces and solids
    • Delley, B. DMol3 DFT studies: from molecules and molecular environments to surfaces and solids. Comput. Mater. Sci. 2000, 17, 122-126.
    • (2000) Comput. Mater. Sci. , vol.17 , pp. 122-126
    • Delley, B.1
  • 24
    • 0034319689 scopus 로고    scopus 로고
    • From molecules to solids with the Dmol3 approach
    • Delley, B. From molecules to solids with the Dmol3 approach. J. Chem. Phys. 2000, 113, 7756.
    • (2000) J. Chem. Phys. , vol.113 , pp. 7756
    • Delley, B.1
  • 26
    • 0011679862 scopus 로고
    • Accurate Dimensions of the Maleate Monoanion in a Symmetric Environment not Dictated by Crystallographic Symmetry: Imidazolium Maleate
    • James, M. N. G.; Matsushima, M. Accurate Dimensions of the Maleate Monoanion in a Symmetric Environment not Dictated by Crystallographic Symmetry: Imidazolium Maleate. Acta Crystallogr. 1976, B32, 1708-1713.
    • (1976) Acta Crystallogr. , vol.B32 , pp. 1708-1713
    • James, M.N.G.1    Matsushima, M.2
  • 27
    • 33751157913 scopus 로고
    • Template-Directed Synthesis of 1:1 Layered Complexes of α,ω-Dinitriles and Urea: Packing Efficiency versus Specific Functional Group Interactions
    • Hollingsworth, M. D.; Brown, M. E.; Santarsiero, B. D.; Huffman, J. C.; Goss, C. R. Template-Directed Synthesis of 1:1 Layered Complexes of α,ω-Dinitriles and Urea: Packing Efficiency versus Specific Functional Group Interactions. Chem. Mater. 1994, 6, 1227-44.
    • (1994) Chem. Mater. , vol.6 , pp. 1227-1244
    • Hollingsworth, M.D.1    Brown, M.E.2    Santarsiero, B.D.3    Huffman, J.C.4    Goss, C.R.5
  • 28
    • 0000252893 scopus 로고
    • Solid-State Structural Characterization of 1,3-Cyclohexanedione and of a 6:1 Cyclohexanedione-Benzene Cyclamer Complex, a Novel Host-Guest Species
    • Etter, M. C.; Urbanczyk-Lipkowska, Z.; Jahn, D. A.; Frye, J. S. Solid-State Structural Characterization of 1,3-Cyclohexanedione and of a 6:1 Cyclohexanedione-Benzene Cyclamer Complex, a Novel Host-Guest Species. J. Am. Chem. Soc. 1986, 108, 5871-6.
    • (1986) J. Am. Chem. Soc. , vol.108 , pp. 5871-5876
    • Etter, M.C.1    Urbanczyk-Lipkowska, Z.2    Jahn, D.A.3    Frye, J.S.4
  • 29
    • 85037292059 scopus 로고    scopus 로고
    • http://www.rl.ac.uk.
  • 30
    • 85037305239 scopus 로고    scopus 로고
    • http://www.isis.rl.ac.uk.
  • 31
    • 85037291402 scopus 로고    scopus 로고
    • http://www.pns.anl.gov.
  • 32
    • 85037322358 scopus 로고    scopus 로고
    • http://lansce.lanl.gov/.
  • 33
    • 85037314313 scopus 로고    scopus 로고
    • http://www.sns.gov.
  • 34
    • 85037298492 scopus 로고    scopus 로고
    • http://www.fz-juelich.de/ess/WIE/What_is_ess.html and http://www.fz-jueIich.de/ess/HIS/ESS_History.html.
  • 35
    • 85037325111 scopus 로고    scopus 로고
    • http://www.isis.rl.ac.uk/molecularSpectroscopy/tosca/index.htm.
  • 36
    • 85037321915 scopus 로고    scopus 로고
    • http://www.isis.rl.ac.uk/molecularSpectroscopy/tosca/index.htm.
  • 38
    • 85037308446 scopus 로고    scopus 로고
    • http://www.isis.rl.ac.uk/molecularSpectroscopy/tosca/index.htm.
  • 39
    • 85037324594 scopus 로고    scopus 로고
    • http://neutrons.ornl.gov/.
  • 40
    • 85037295822 scopus 로고    scopus 로고
    • http://www.ncnr.nist.gov/
  • 41
    • 85037303417 scopus 로고    scopus 로고
    • http://web.missouri.edu/~murrwww/.
  • 42
    • 85037305953 scopus 로고    scopus 로고
    • http://www.ill.fr/.
  • 43
    • 85037290829 scopus 로고    scopus 로고
    • http://webster.ncnr.nist.gov/instruments/fans.
  • 50
    • 0031338838 scopus 로고    scopus 로고
    • Neutron Scattering: Application to Materials Science
    • Mezei, F. Neutron Scattering: Application to Materials Science. Diffus. Defect Data, Pt. B 1997, 56, 133-144.
    • (1997) Diffus. Defect Data, Pt. B , vol.56 , pp. 133-144
    • Mezei, F.1
  • 51
    • 0000728473 scopus 로고    scopus 로고
    • Chemical Applications of Neutron Scattering
    • Trouw, F. R.; Price, D. L. Chemical Applications of Neutron Scattering. Annu. Rev. Phys. Chem. 1999, 50, 571-601.
    • (1999) Annu. Rev. Phys. Chem. , vol.50 , pp. 571-601
    • Trouw, F.R.1    Price, D.L.2
  • 52
    • 33646958228 scopus 로고    scopus 로고
    • Johnson, M. R., Kearley, G. J., Eckert, J., Eds.
    • Johnson, M. R., Kearley, G. J., Eckert, J., Eds. Chem. Phys. 2000, 207, 1-2.
    • (2000) Chem. Phys. , vol.207 , pp. 1-2
  • 53
    • 33646964039 scopus 로고
    • Eckert, J., Kearley, G. J., Eds.
    • Spectrochim. Acta, 1992, 48 A, No. 3; Eckert, J., Kearley, G. J., Eds.
    • (1992) Spectrochim. Acta , vol.48 A , Issue.3
  • 54
    • 85037307546 scopus 로고    scopus 로고
    • http://www.isis.rl.ac.uk/molecularSpectroscopy/tosca.htm.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.