Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules
作者： M. B. Ferraro , T. E. Herr , P. Lazzeretti , M. Malagoli , R. Zanasi
DOI: 10.1063/1.464033
关键词: Magnetic field 、 Gauge theory 、 Landau quantization 、 Chemistry 、 Gauge fixing 、 Magnetic potential 、 Hartree–Fock method 、 Magnetic susceptibility 、 Charge conservation 、 Condensed matter physics
摘要: The magnetic susceptibility and the nuclear shielding tensors of HF, NH3, CH4 molecules in presence a spatially uniform time‐independent field have been calculated within Landau gauge for vector potential. random‐phase approximation has used, adopting flexible Gaussian basis sets large size. Magnetic susceptibilities are quite harder to evaluate accurately than Coulomb gauge. Calculated shieldings close Hartree–Fock limit. Sum rules charge conservation origin independence fairly well satisfied by extended
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Saul T. Epstein, The Variation Method in Quantum Chemistry ,(2012)
Paolo Lazzeretti, Riccardo Zanasi, Quantum-mechanical sum rules and gauge invariance: A study of the HF molecule Physical Review A. ,vol. 32, pp. 2607- 2614 ,(1985) , 10.1103/PHYSREVA.32.2607
Cynthia J. Jameson, A. Keith Jameson, Sheila M. Cohen, Harriet Parker, D. Oppusunggu, Patricia M. Burrell, S. Wille, Temperature dependence of the 15N and 1H nuclear magnetic shielding in NH3 Journal of Chemical Physics. ,vol. 74, pp. 1608- 1612 ,(1981) , 10.1063/1.441300
P. Lazzeretti, R. Zanasi, Electromagnetic nuclear shielding tensors and their relation to other second‐order properties. A study of the methane molecule The Journal of Chemical Physics. ,vol. 87, pp. 472- 480 ,(1987) , 10.1063/1.453593
S.G. Kukolich, Magnetic susceptibility anisotropy and molecular quadrupole moment in 14NH3 Chemical Physics Letters. ,vol. 5, pp. 401- 404 ,(1970) , 10.1016/0009-2614(70)80047-1
Paolo Lazzeretti, Massimo Malagoli, Riccardo Zanasi, Theoretical Determination of Paramagnetic Susceptibilities From Nuclear Electromagnetic Shieldings principles and practice of constraint programming. ,vol. 150, pp. 173- 185 ,(1991) , 10.1016/0301-0104(91)80127-4
Paolo Lazzeretti, Riccardo Zanasi, Beniamino Cadioli, Calculations of magnetic susceptibility of polyatomic molecules Journal of Chemical Physics. ,vol. 67, pp. 382- 388 ,(1977) , 10.1063/1.434898
P Lazzeretti, E Rossi, R Zanasi, Bond length dependence of first hyperpolarisabilities in HF and HCl molecules Journal of Physics B. ,vol. 14, ,(1981) , 10.1088/0022-3700/14/8/001
A.Keith Jameson, Cynthia J. Jameson, Gas-phase 13C chemical shifts in the zero-pressure limit: refinements to the absolute shielding scale for 13C Chemical Physics Letters. ,vol. 134, pp. 461- 466 ,(1987) , 10.1016/0009-2614(87)87173-7
Riccardo Zanasi, Paolo Lazzeretti, Analytic dipole moment geometric derivatives from nuclear electric shielding in molecules. II. Application to two-heavy atom molecules Journal of Chemical Physics. ,vol. 85, pp. 5932- 5935 ,(1986) , 10.1063/1.451504