메뉴 건너뛰기




Volumn 136, Issue 17, 2012, Pages

The role of axis embedding on rigid rotor decomposition analysis of variational rovibrational wave functions

Author keywords

[No Author keywords available]

Indexed keywords

ARBITRARY SETS; BASIS FUNCTIONS; DECOMPOSITION ANALYSIS; EIGENSTATES; EMBEDDINGS; HIGH ENERGY; INTERNAL COORDINATES; ISOTOPOLOGUES; J VALUE; LOW ENERGIES; MEDIUM ENERGY; NUMERICAL APPROACHES; POLYATOMICS; ROTATIONAL EXCITATION; ROVIBRATIONAL STATE; VIBRATIONAL EIGENSTATES; WATER MOLECULE;

EID: 84862863888     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4707463     Document Type: Article
Times cited : (33)

References (49)
  • 2
    • 84859535922 scopus 로고    scopus 로고
    • Accurate variational calculations for line lists to model the vibration-rotation spectra of hot astrophysical atmospheres
    • (to be published). 10.1002/wcms.94
    • J. Tennyson, Accurate variational calculations for line lists to model the vibration-rotation spectra of hot astrophysical atmospheres., Wiley Interdiscip. Rev.: Comput. Mol. Sci. (to be published). 10.1002/wcms.94
    • Wiley Interdiscip. Rev.: Comput. Mol. Sci.
    • Tennyson, J.1
  • 6
    • 34848845813 scopus 로고    scopus 로고
    • Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules
    • DOI 10.1016/j.jms.2007.07.009, PII S002228520700207X
    • S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126 (2007). 10.1016/j.jms.2007.07.009 (Pubitemid 47498449)
    • (2007) Journal of Molecular Spectroscopy , vol.245 , Issue.2 , pp. 126-140
    • Yurchenko, S.N.1    Thiel, W.2    Jensen, P.3
  • 9
    • 0002315798 scopus 로고    scopus 로고
    • in, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester), Vol.
    • T. Carrington, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and, P. R. Schreiner, (Wiley, Chichester, 1998), Vol. 5, pp. 3157-3166.
    • (1998) Encyclopedia of Computational Chemistry , vol.5 , pp. 3157-3166
    • Carrington, T.1
  • 16
    • 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
  • 17
    • 84945599356 scopus 로고
    • 10.1080/00268976800101381
    • J. K. G. Watson, Mol. Phys. 15, 479 (1968). 10.1080/00268976800101381
    • (1968) Mol. Phys. , vol.15 , pp. 479
    • Watson, J.K.G.1
  • 25
    • 17444418981 scopus 로고    scopus 로고
    • Computation of the pseudorotation matrix to satisfy the Eckart axis conditions
    • DOI 10.1063/1.1864872, 124103
    • A. Y. Dymarsky and K. N. Kudin, J. Chem. Phys. 122, 124103 (2005). 10.1063/1.1864872 (Pubitemid 40537448)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.12 , pp. 1-2
    • Dymarsky, A.Y.1    Kudin, K.N.2
  • 28
    • 84862857962 scopus 로고    scopus 로고
    • 1 embedding and the rigid-rotor Hamiltonian and its matrix representation.
    • 1 embedding and the rigid-rotor Hamiltonian and its matrix representation.
  • 31
    • 0000291562 scopus 로고
    • 10.1016/0009-2614(92)85330-D
    • J. Echave and D. C. Clary, Chem. Phys. Lett. 190, 225 (1992). 10.1016/0009-2614(92)85330-D
    • (1992) Chem. Phys. Lett. , vol.190 , pp. 225
    • Echave, J.1    Clary, D.C.2
  • 35
    • 1842829625 scopus 로고    scopus 로고
    • (Society for Industrial and Applied Mathematics (SIAM), Philadelphia).
    • Y. Saad, Iterative Methods for Sparse Linear Systems (Society for Industrial and Applied Mathematics (SIAM), Philadelphia, 2003).
    • (2003) Iterative Methods for Sparse Linear Systems
    • Saad, Y.1
  • 38
    • 4243864313 scopus 로고
    • 10.1103/PhysRevLett.51.947
    • G. Hose and H. S. Taylor, Phys. Rev. Lett. 51, 947 (1983). 10.1103/PhysRevLett.51.947
    • (1983) Phys. Rev. Lett. , vol.51 , pp. 947
    • Hose, G.1    Taylor, H.S.2
  • 45
  • 48
    • 34848865640 scopus 로고    scopus 로고
    • MARVEL: measured active rotational-vibrational energy levels
    • DOI 10.1016/j.jms.2007.07.005, PII S0022285207002068
    • T. Furtenbacher, A. G. Császár, and J. Tennyson, J. Mol. Spectrosc. 245, 115 (2007). 10.1016/j.jms.2007.07.005 (Pubitemid 47498448)
    • (2007) Journal of Molecular Spectroscopy , vol.245 , Issue.2 , pp. 115-125
    • Furtenbacher, T.1    Csaszar, A.G.2    Tennyson, J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.