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Volumn 135, Issue 12, 2011, Pages

Hierarchical expansion of the kinetic energy operator in curvilinear coordinates for the vibrational self-consistent field method

Author keywords

[No Author keywords available]

Indexed keywords

CURVILINEAR COORDINATE; G MATRICES; KINEMATIC COUPLINGS; KINETIC-ENERGY OPERATOR; MANY-BODY EXPANSION; MEAN FIELD APPROXIMATION; PSEUDOPOTENTIALS; SELF-CONSISTENT FIELD; SELF-CONSISTENT FIELD METHOD; TEST APPLICATIONS; ZERO-POINT;

EID: 80053462960     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3637629     Document Type: Article
Times cited : (34)

References (44)
  • 1
    • 36749105013 scopus 로고
    • 10.1063/1.435782
    • J. M. Bowman, J. Chem. Phys. 68, 608 (1978). 10.1063/1.435782
    • (1978) J. Chem. Phys. , vol.68 , pp. 608
    • Bowman, J.M.1
  • 6
    • 24944469254 scopus 로고    scopus 로고
    • Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene
    • DOI 10.1002/qua.20615, Modeling of Vibrational Spectroscopies
    • O. Christiansen and J. M. Luis, J. Int. Quantum Chem. 104, 667 (2005). 10.1002/qua.20615 (Pubitemid 41305526)
    • (2005) International Journal of Quantum Chemistry , vol.104 , Issue.5 , pp. 667-680
    • Christiansen, O.1    Luis, J.M.2
  • 7
    • 33845548990 scopus 로고    scopus 로고
    • Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties
    • DOI 10.1063/1.2395940
    • B. Njegic and M. S. Gordon, J. Chem. Phys. 125, 224102 (2006). 10.1063/1.2395940 (Pubitemid 44927403)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.22 , pp. 224102
    • Njegic, B.1    Gordon, M.S.2
  • 8
    • 34047275110 scopus 로고    scopus 로고
    • Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods
    • DOI 10.1063/1.2718951
    • T. Hrenar, H. Werner, and G. Rauhut, J. Chem. Phys. 126, 134108 (2007). 10.1063/1.2718951 (Pubitemid 46550228)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.13 , pp. 134108
    • Hrenar, T.1    Werner, H.-J.2    Rauhut, G.3
  • 18
    • 43049174596 scopus 로고    scopus 로고
    • 10.1016/j.chemphys.2007.12.002
    • M. Bounouar and Ch. Scheurer, Chem. Phys. 347, 194 (2008). 10.1016/j.chemphys.2007.12.002
    • (2008) Chem. Phys. , vol.347 , pp. 194
    • Bounouar, M.1    Scheurer, Ch.2
  • 20
    • 77955422426 scopus 로고    scopus 로고
    • 10.1016/j.chemphys.2010.05.025
    • I. Suwan and R. B. Gerber, Chem. Phys. 373, 267 (2010). 10.1016/j.chemphys.2010.05.025
    • (2010) Chem. Phys. , vol.373 , pp. 267
    • Suwan, I.1    Gerber, R.B.2
  • 21
    • 36149004990 scopus 로고
    • 10.1103/PhysRev.32.812
    • B. Podolsky, Phys. Rev. 32, 812 (1928). 10.1103/PhysRev.32.812
    • (1928) Phys. Rev. , vol.32 , pp. 812
    • Podolsky, B.1
  • 24
    • 0037088357 scopus 로고    scopus 로고
    • Exact numerical computation of a kinetic energy operator in curvilinear coordinates
    • DOI 10.1063/1.1469019
    • D. Lauvergnat and A. Nauts, J. Chem. Phys. 116, 8560 (2002). 10.1063/1.1469019 (Pubitemid 34599854)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.19 , pp. 8560-8570
    • Lauvergnat, D.1    Nauts, A.2
  • 25
    • 35248890015 scopus 로고    scopus 로고
    • 3 fragment: A curvilinear coordinate system and kinetic energy operators
    • DOI 10.1063/1.2779034
    • C. Evenhuis, G. Nyman, and U. Mathe, J. Chem. Phys. 127, 144302 (2007). 10.1063/1.2779034 (Pubitemid 47569003)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.14 , pp. 144302
    • Evenhuis, C.1    Nyman, G.2    Manthe, U.3
  • 26
    • 84945599356 scopus 로고
    • 10.1080/00268976800101381
    • J. Watson, Mol. Phys. 15, 479 (1968). 10.1080/00268976800101381
    • (1968) Mol. Phys. , vol.15 , pp. 479
    • Watson, J.1
  • 28
    • 80054982494 scopus 로고    scopus 로고
    • The hierarchical expansion of the kinetic energy operator in curvilinear coordinates extended to the vibrational configuration interaction method
    • (submitted)
    • D. Strobusch and Ch. Scheurer, The hierarchical expansion of the kinetic energy operator in curvilinear coordinates extended to the vibrational configuration interaction method., J. Chem. Phys. (submitted).
    • J. Chem. Phys.
    • Strobusch, D.1    Scheurer, Ch.2
  • 30
    • 0000814944 scopus 로고    scopus 로고
    • 10.1063/1.480101
    • J. H. Frederick, J. Chem. Phys. 111, 7255 (1999). 10.1063/1.480101
    • (1999) J. Chem. Phys. , vol.111 , pp. 7255
    • Frederick, J.H.1
  • 34
    • 0034224637 scopus 로고    scopus 로고
    • 10.1063/1.481924
    • D. Luckhaus, J. Chem. Phys. 113, 1329 (2000). 10.1063/1.481924
    • (2000) J. Chem. Phys. , vol.113 , pp. 1329
    • Luckhaus, D.1
  • 35
    • 0035868441 scopus 로고    scopus 로고
    • Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers
    • DOI 10.1063/1.1348274
    • R. Chen, G. Ma, and H. Guo, J. Chem. Phys. 114, 4763 (2001). 10.1063/1.1348274 (Pubitemid 32287629)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.11 , pp. 4763-4774
    • Chen, R.1    Ma, G.2    Guo, H.3
  • 44
    • 80053485721 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-135-039135 for detailed data for Figures
    • See supplementary material at http://dx.doi.org/10.1063/1.3637629 E-JCPSA6-135-039135 for detailed data for Figures.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.