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Volumn 6201, Issue , 2006, Pages

Theoretical and experimental vibrational and NMR studies of RDX

Author keywords

Density functional theory; DFT isotopomers; GIAO; RDX; Vibrational analysis

Indexed keywords

APPROXIMATION THEORY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING;

EID: 33747636029     PISSN: 0277786X     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1117/12.666211     Document Type: Conference Paper
Times cited : (10)

References (13)
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    • Rice, B.M., and P. D. Chabalowski. Ab initio and non-local density functional study of 1,3,5-trinitro-s-triazine (RDX) conformers; J. Phys. Chem. 101A (46): 8720-8726 (1997).
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    • Rice, B.M.1    Chabalowski, P.D.2
  • 3
    • 0037206716 scopus 로고    scopus 로고
    • Reinvestigation of the gas-phase structures using density functional theory predictions of electron-scattering intensities
    • Rice, B.M.; and Vladimiroff, T.; Reinvestigation of the gas-phase structures using density functional theory predictions of electron-scattering intensities; J. Phys. Chem. 106A (43): 10437-10443 (2002).
    • (2002) J. Phys. Chem. , vol.106 A , Issue.43 , pp. 10437-10443
    • Rice, B.M.1    Vladimiroff, T.2
  • 5
    • 0001501596 scopus 로고
    • Comparison of the molecular structure of hexahydro-1,3,5-trinitro-s- triazine in the vapor, solution, and solid phases
    • Karpowicz, R.J. and Brill, T.B.; Comparison of the molecular structure of hexahydro-1,3,5-trinitro-s-triazine in the vapor, solution, and solid phases; J. Phys. Chem. 88(3) 348-352 (1984).
    • (1984) J. Phys. Chem. , vol.88 , Issue.3 , pp. 348-352
    • Karpowicz, R.J.1    Brill, T.B.2
  • 8
    • 1542362583 scopus 로고    scopus 로고
    • Theoretical and experimental NMR chemical shifts of norsanguinarine and norcherythrine
    • Toušek J.; Mareck, R. and Dostál, J.; Theoretical and experimental NMR chemical shifts of norsanguinarine and norcherythrine; J. Mol. Struct 689: 115-120 (2004).
    • (2004) J. Mol. Struct , vol.689 , pp. 115-120
    • Toušek, J.1    Mareck, R.2    Dostál, J.3
  • 11
    • 1242268874 scopus 로고    scopus 로고
    • A comparison of models for calculating nuclear magnetic resonance shielding tensors
    • Chesseman, J.; Trucks, G.; Keith, T. and Frisch, M.J.; A comparison of models for calculating nuclear magnetic resonance shielding tensors; J. Chem. Phys. 104; 5497-5509 (1996).
    • (1996) J. Chem. Phys. , vol.104 , pp. 5497-5509
    • Chesseman, J.1    Trucks, G.2    Keith, T.3    Frisch, M.J.4
  • 12
    • 0001349841 scopus 로고    scopus 로고
    • Density functional vibrational analysis using wavenumber-linear scale factors
    • Hiroshi, Y. and Akito, E.; Density functional vibrational analysis using wavenumber-linear scale factors; Chem. Phys. Lett. 325, 477-483 (2000).
    • (2000) Chem. Phys. Lett. , vol.325 , pp. 477-483
    • Hiroshi, Y.1    Akito, E.2
  • 13
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    • Scaled DFT chemical shieldings
    • Chesnut, D.B.; Scaled DFT chemical shieldings; Chem. Phys. Lett. 380: 251-257 (2003).
    • (2003) Chem. Phys. Lett. , vol.380 , pp. 251-257
    • Chesnut, D.B.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.