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Volumn 134, Issue 20, 2011, Pages

Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; DIFFERENTIATION (CALCULUS); MOLECULAR PHYSICS; TITRATION;

EID: 79957473102     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3587633     Document Type: Article
Times cited : (29)

References (55)
  • 2
    • 26544478463 scopus 로고
    • 10.1103/PhysRevA.33.3742
    • B. A. Hess, Phys. Rev. A 33, 3742 (1986). 10.1103/PhysRevA.33.3742
    • (1986) Phys. Rev. A , vol.33 , pp. 3742
    • Hess, B.A.1
  • 10
    • 3943066480 scopus 로고
    • 10.1088/0022-3700/19/2/005
    • A. Rutkowski, J. Phys. B 19, 149 (1986). 10.1088/0022-3700/19/2/005
    • (1986) J. Phys. B , vol.19 , pp. 149
    • Rutkowski, A.1
  • 11
    • 3943098091 scopus 로고
    • 10.1088/0022-3700/19/21/011
    • A. Rutkowski, J. Phys. B 19, 3431 (1986). 10.1088/0022-3700/19/21/011
    • (1986) J. Phys. B , vol.19 , pp. 3431
    • Rutkowski, A.1
  • 12
    • 3943050797 scopus 로고
    • 10.1088/0022-3700/19/21/012
    • A. Rutkowski, J. Phys. B 19, 3443 (1986). 10.1088/0022-3700/19/21/012
    • (1986) J. Phys. B , vol.19 , pp. 3443
    • Rutkowski, A.1
  • 13
    • 0006420726 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.53.145
    • A. Rutkowski, Phys. Rev. A 53, 145 (1996). 10.1103/PhysRevA.53.145
    • (1996) Phys. Rev. A , vol.53 , pp. 145
    • Rutkowski, A.1
  • 14
    • 0002528458 scopus 로고
    • 10.1007/BF01436580
    • W. Kutzelnigg, Z. Phys. D 11, 15 (1989). 10.1007/BF01436580
    • (1989) Z. Phys. D , vol.11 , pp. 15
    • Kutzelnigg, W.1
  • 15
    • 0002549168 scopus 로고
    • 10.1007/BF01436910
    • W. Kutzelnigg, Z. Phys. D 15, 27 (1990). 10.1007/BF01436910
    • (1990) Z. Phys. D , vol.15 , pp. 27
    • Kutzelnigg, W.1
  • 17
    • 0000876141 scopus 로고    scopus 로고
    • 10.1103/PhysRevA.54.1183
    • W. Kutzelnigg, Phys. Rev. A 54, 1183 (1996). 10.1103/PhysRevA.54.1183
    • (1996) Phys. Rev. A , vol.54 , pp. 1183
    • Kutzelnigg, W.1
  • 20
    • 0000756190 scopus 로고
    • 10.1016/0009-2614(90)85501-3
    • V. Kell and A. J. Sadlej, Chem. Phys. Lett. 174, 641 (1990). 10.1016/0009-2614(90)85501-3
    • (1990) Chem. Phys. Lett. , vol.174 , pp. 641
    • Kell, V.1    Sadlej, A.J.2
  • 21
    • 0039806784 scopus 로고
    • 10.1063/1.462056
    • A. J. Sadlej, J. Chem. Phys. 96, 2048 (1992). 10.1063/1.462056
    • (1992) J. Chem. Phys. , vol.96 , pp. 2048
    • Sadlej, A.J.1
  • 26
    • 0000364390 scopus 로고    scopus 로고
    • 10.100 2/(SI CI)1097-46 1X(199 8)68:31 59::AID-QU A33.0.CO;2-U
    • V. Kell and A. J. Sadlej, Int. J. Quantum Chem. 68, 159 (1998). 10.1002/(SICI)1097-461X(1998)68:3159::AID-QUA33.0.CO;2-U
    • (1998) Int. J. Quantum Chem. , vol.68 , pp. 159
    • Kell, V.1    Sadlej, A.J.2
  • 27
    • 0000894716 scopus 로고    scopus 로고
    • Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides
    • DOI 10.1063/1.477637, PII S0021960698304468
    • L. Visscher, T. Enevoldsen, T. Saue, and J. Oddershede, J. Chem. Phys. 109, 9677 (1998). 10.1063/1.477637 (Pubitemid 128678396)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.22 , pp. 9677-9684
    • Visscher, L.1    Enevoldsen, T.2    Saue, T.3    Oddershede, J.4
  • 32
    • 20844452286 scopus 로고    scopus 로고
    • Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations
    • DOI 10.1063/1.1904589, 204107
    • F. Neese, A. Wolf, T. Fleig, M. Reiher, and B. A. Hess, J. Chem. Phys. 122, 204107 (2005). 10.1063/1.1904589 (Pubitemid 40858469)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.20 , pp. 1-10
    • Neese, F.1    Wolf, A.2    Fleig, T.3    Reiher, M.4    Hess, B.A.5
  • 37
    • 36449000033 scopus 로고
    • 10.1063/1.466508
    • K. G. Dyall, J. Chem. Phys. 100, 2118 (1994). 10.1063/1.466508
    • (1994) J. Chem. Phys. , vol.100 , pp. 2118
    • Dyall, K.G.1
  • 38
    • 79960161618 scopus 로고    scopus 로고
    • Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian
    • (submitted).
    • L. Cheng and J. Gauss, Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian., J. Chem. Phys. (submitted).
    • J. Chem. Phys.
    • Cheng, L.1    Gauss, J.2
  • 44
    • 0001348235 scopus 로고    scopus 로고
    • in, edited by J. Grotendorst (John von Neumann Institute for Computing, Jlich)
    • J. Gauss, in Modern Methods and Algorithms of Quantum Chemistry, edited by, J. Grotendorst, (John von Neumann Institute for Computing, Jlich, 2000), p. 541.
    • (2000) Modern Methods and Algorithms of Quantum Chemistry , pp. 541
    • Gauss, J.1
  • 53
    • 79958166695 scopus 로고    scopus 로고
    • Revision of the bromine nuclear quadrupole moment based on high-accuracy coupled-cluster calculations
    • (to be published).
    • S. Stopkowicz, M. E. Harding, C. Puzzarini, and J. Gauss, Revision of the bromine nuclear quadrupole moment based on high-accuracy coupled-cluster calculations., J. Chem. Phys. (to be published).
    • J. Chem. Phys.
    • Stopkowicz, S.1    Harding, M.E.2    Puzzarini, C.3    Gauss, J.4
  • 55
    • 56149127229 scopus 로고    scopus 로고
    • 10.1080/00268970802018367
    • P. Pyykk, Mol. Phys. 106, 1965 (2008). 10.1080/00268970802018367
    • (2008) Mol. Phys. , vol.106 , pp. 1965
    • Pyykk, P.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.