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Volumn 139, Issue 20, 2013, Pages

Theoretical rotation-vibration spectrum of thioformaldehyde

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; DIPOLE MOMENT SURFACES; EQUILIBRIUM GEOMETRIES; GROUND VIBRATIONAL STATE; RO-VIBRATIONAL ENERGIES; TRANSITION WAVELENGTHS; VARIATIONAL CALCULATION; VIBRATIONAL BAND ORIGINS;

EID: 84903362482     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4832322     Document Type: Article
Times cited : (26)

References (38)
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    • H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, MOLPRO, version 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net.
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    • Werner, H.-J.1    Knowles, P.J.2    Knizia, G.3    Manby, F.R.4    Schütz, M.5
  • 27
    • 84903369871 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-139-013345 for detailed numerical results for thioformaldehyde: ASCII files containing the calculated rovibrational energies, transition frequencies, and intensities uto J = 30; and dipole moment parameters in ASCII format along with Fortran code to compute the dipole moment surface.
    • See supplementary material at http://dx.doi.org/10.1063/1.4832322 E-JCPSA6-139-013345 for detailed numerical results for thioformaldehyde: ASCII files containing the calculated rovibrational energies, transition frequencies, and intensities up to J = 30; and dipole moment parameters in ASCII format along with Fortran code to compute the dipole moment surface.
  • 28
    • 84968515967 scopus 로고
    • 10.1090/S0025-5718-1961-0129566-X
    • J. W. Cooley, Math. Comput. 15, 363 (1961). 10.1090/S0025-5718-1961- 0129566-X
    • (1961) Math. Comput. , vol.15 , pp. 363
    • Cooley, J.W.1
  • 29
    • 36149010019 scopus 로고
    • 10.1103/PhysRev.47.552
    • C. Eckart, Phys. Rev. 47, 552 (1935). 10.1103/PhysRev.47.552
    • (1935) Phys. Rev. , vol.47 , pp. 552
    • Eckart, C.1
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    • 33947716450 scopus 로고
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    • A. Sayvetz, J. Chem. Phys. 7, 383 (1939). 10.1063/1.1750455
    • (1939) J. Chem. Phys. , vol.7 , pp. 383
    • Sayvetz, A.1
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    • 84903369872 scopus 로고    scopus 로고
    • BLACS: Basic Linear Algebra Communication Subprograms.
    • BLACS: Basic Linear Algebra Communication Subprograms, http://www.netlib.org/blacs/.
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    • 84903369873 scopus 로고    scopus 로고
    • Numerical library eigensolver performance on PRACE tier-0 systems, see.
    • A. Sunderland, Numerical library eigensolver performance on PRACE tier-0 systems, see http://www.prace-ri.eu/IMG/pdf/numerical-library-eigensolver- performance-on-prace-tier-0-systems.pdf.
    • Sunderland, A.1
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    • private communication.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.