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Volumn 130, Issue 5, 2009, Pages

Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde

Author keywords

[No Author keywords available]

Indexed keywords

ALDEHYDES; ATOMS; HYDROGEN; MOLECULES; PROGRAMMING THEORY; PROTONS;

EID: 59949085124     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3068526     Document Type: Article
Times cited : (31)

References (42)
  • 4
    • 0001119290 scopus 로고
    • 0021-9606 10.1063/1.1672254.
    • C. C. Rankin and J. C. Light, J. Chem. Phys. 0021-9606 10.1063/1.1672254 51, 1701 (1969).
    • (1969) J. Chem. Phys. , vol.51 , pp. 1701
    • Rankin, C.C.1    Light, J.C.2
  • 7
    • 0001468756 scopus 로고
    • 0021-9606 10.1063/1.456833.
    • N. Makri and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.456833 91, 4026 (1989).
    • (1989) J. Chem. Phys. , vol.91 , pp. 4026
    • Makri, N.1    Miller, W.H.2
  • 13
    • 1142281124 scopus 로고    scopus 로고
    • 0026-8976 10.1080/00268970310001622535.
    • R. Meyer and T. -K. Ha, Mol. Phys. 0026-8976 10.1080/00268970310001622535 101, 3263 (2003).
    • (2003) Mol. Phys. , vol.101 , pp. 3263
    • Meyer, R.1    Ha, T.-K.2
  • 19
    • 3442878739 scopus 로고    scopus 로고
    • 1089-5639 10.1021/jp035688r.
    • M. Petkovic and O. Kühn, J. Phys. Chem. A 1089-5639 10.1021/jp035688r 107, 8458 (2003).
    • (2003) J. Phys. Chem. A , vol.107 , pp. 8458
    • Petkovic, M.1    Kühn, O.2
  • 20
    • 0000322935 scopus 로고    scopus 로고
    • 0020-7608 10.1002/(SICI)1097-461X(2000)76:2<235::AID-QUA12>3.0. CO;2-Y.
    • E. S. Kryachko and D. R. Yarkony, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(2000)76:2<235::AID-QUA12>3.0.CO;2-Y 76, 235 (2000).
    • (2000) Int. J. Quantum Chem. , vol.76 , pp. 235
    • Kryachko, E.S.1    Yarkony, D.R.2
  • 23
    • 0000905542 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.472900.
    • V. Barone and C. Adamo, J. Chem. Phys. 0021-9606 10.1063/1.472900 105, 11007 (1996).
    • (1996) J. Chem. Phys. , vol.105 , pp. 11007
    • Barone, V.1    Adamo, C.2
  • 25
    • 59949083383 scopus 로고    scopus 로고
    • See EPAPS Document No. E-JCPSA6-130-032904 for the malonaldehyde tunneling splitting results using the normal mode coordinates and frequencies obtained from the MP2 electronic structure calculations, coordinates of the transition state and the average reactant/product reference configuration, the localized proton orbital parameters for the two displaced geometries along normal mode coordinate 4, and the quadratic coupling constants. For more information on EPAPS, see.
    • See EPAPS Document No. E-JCPSA6-130-032904 for the malonaldehyde tunneling splitting results using the normal mode coordinates and frequencies obtained from the MP2 electronic structure calculations, coordinates of the transition state and the average reactant/product reference configuration, the localized proton orbital parameters for the two displaced geometries along normal mode coordinate 4, and the quadratic coupling constants. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
  • 37
    • 59949087875 scopus 로고    scopus 로고
    • VIBRON, a program for vibronic coupling and Franck-Condon calculations, with contributions from, University of Waterloo.
    • M. Nooijen, A. Hazra, J. Neugebauer, and C. Leon, VIBRON, a program for vibronic coupling and Franck-Condon calculations, with contributions from J. F. Stanton and K. Sattelmeyer, University of Waterloo, 2006.
    • (2006)
    • Nooijen, M.1    Hazra, A.2    Neugebauer, J.3    Leon, C.4    Stanton, J.F.5    Sattelmeyer, K.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.