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Volumn 136, Issue 17, 2012, Pages

Raman spectra of vibrational and librational modes in methane clathrate hydrates using density functional theory

Author keywords

[No Author keywords available]

Indexed keywords

BENDING MODES; BLUE-SHIFTED; COLLECTIVE MOTIONS; DENSITY FUNCTIONAL THEORIES (DFT); DISPERSION INTERACTION; HIGH FREQUENCY; HIGHER FREQUENCIES; LIBRATIONAL MODES; LOW FREQUENCY; LOWER FREQUENCIES; METHANE CLATHRATE HYDRATE; METHANE GAS; RAMAN FREQUENCIES; VIBRATIONAL MODES; WATER CAGE; WATER MOLECULE;

EID: 84862839990     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4707933     Document Type: Article
Times cited : (29)

References (31)
  • 3
    • 33845617711 scopus 로고    scopus 로고
    • Calculating the vibrational spectra of molecules: An introduction for experimentalists with contemporary examples
    • DOI 10.1016/j.vibspec.2006.06.003, PII S0924203106001287, VIBRATIONAL SPECTROSCOPY
    • R. J. Meier, Vib. Spectrosc. 43, 26 (2007). 10.1016/j.vibspec.2006.06.003 (Pubitemid 44960691)
    • (2007) Vibrational Spectroscopy , vol.43 , Issue.1 , pp. 26-37
    • Meier, R.J.1
  • 6
    • 43449090074 scopus 로고    scopus 로고
    • 10.1016/j.talanta.2008.02.042
    • A. Kudelski, Talanta 76, 1 (2008). 10.1016/j.talanta.2008.02.042
    • (2008) Talanta , vol.76 , pp. 1
    • Kudelski, A.1
  • 9
    • 34547246843 scopus 로고    scopus 로고
    • Pressure-induced structural transition in n-pentane: A Raman study
    • DOI 10.1021/jp068285a
    • G. Kavitha and C. Narayana, J. Phys. Chem. B 111, 7003 (2007). 10.1021/jp068285a (Pubitemid 47152482)
    • (2007) Journal of Physical Chemistry B , vol.111 , Issue.25 , pp. 7003-7008
    • Kavitha, G.1    Narayana, C.2
  • 15
    • 0033940415 scopus 로고    scopus 로고
    • 10.1111/j.1749-6632.2000.tb06825.x
    • H. Itoh and K. Kawamura, Ann. N. Y. Acad. Sci. 912, 693 (2000). 10.1111/j.1749-6632.2000.tb06825.x
    • (2000) Ann. N. Y. Acad. Sci. , vol.912 , pp. 693
    • Itoh, H.1    Kawamura, K.2
  • 16
    • 33646345363 scopus 로고    scopus 로고
    • Vibrational spectra of methane clathrate hydrates from molecular dynamics simulation
    • DOI 10.1021/jp060471t
    • J. A. Greathouse, R. T. Cygan, and B. A. Simmons, J. Phys. Chem. B 110, 6428 (2006). 10.1021/jp060471t (Pubitemid 43672102)
    • (2006) Journal of Physical Chemistry B , vol.110 , Issue.13 , pp. 6428-6431
    • Greathouse, J.A.1    Cygan, R.T.2    Simmons, B.A.3
  • 17
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • DOI 10.1002/jcc.20495
    • S. Grimme, J. Comp. Chem. 27, 1787 (2006). 10.1002/jcc.20495 (Pubitemid 44672561)
    • (2006) Journal of Computational Chemistry , vol.27 , Issue.15 , pp. 1787-1799
    • Grimme, S.1
  • 18
    • 84862901514 scopus 로고    scopus 로고
    • GAUSSIAN 09, Revision C.01, Gaussian, Inc., Wallingford, CT.
    • M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision C.01, Gaussian, Inc., Wallingford, CT, 2010.
    • (2010)
    • Frisch, M.J.1    Trucks, G.W.2    Schlegel, H.B.3
  • 23
    • 2442481958 scopus 로고    scopus 로고
    • 10.1002/(SICI)1096-987X(19960115)17:149::AID-JCC5>3.0.CO;2-0
    • C. Peng, P. Y. Ayala, H. B. Schlegel, and M. J. Frisch, J. Comp. Chem. 17, 49 (1996). 10.1002/(SICI)1096-987X(19960115)17:149::AID-JCC5>3.0.CO;2-0
    • (1996) J. Comp. Chem. , vol.17 , pp. 49
    • Peng, C.1    Ayala, P.Y.2    Schlegel, H.B.3    Frisch, M.J.4
  • 27
    • 79961241517 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.84.045116
    • B. Kolb and T. Thonhauser, Phys. Rev. B 84, 045116 (2011). 10.1103/PhysRevB.84.045116
    • (2011) Phys. Rev. B , vol.84 , pp. 045116
    • Kolb, B.1    Thonhauser, T.2
  • 31
    • 84862858910 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-136-027218 for some librational modes.
    • See supplementary material at http://dx.doi.org/10.1063/1.4707933 E-JCPSA6-136-027218 for some librational modes.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.