Shielding Calculations: GIAO Methods
作者： Gábor Magyarfalvi , Krzysztof Wolinski , James Hinton , Peter Pulay
DOI: 10.1002/9780470034590.EMRSTM0501.PUB2
关键词: Atomic orbital 、 Ab initio 、 Gauge factor 、 Wave function 、 Molecular orbital 、 Quantum mechanics 、 Quantum electrodynamics 、 Kohn–Sham equations 、 Gauge (firearms) 、 Position (vector) 、 Chemistry
摘要: The article discusses the calculation of NMR shieldings by molecular orbital methods, and analyzes gauge problem that arises in these calculations. In its simplest form, is unphysical dependence calculated results on position molecule (or arbitrary origin) coordinate frame. most widely used method to solve this problem, gauge-including atomic (GIAO) presented detail at Hartree-Fock density functional levels. GIAO includes a magnetic-field-dependent factor basis functions, which restores invariance with respect origin. However, functions become explicitly dependent magnetic field, complicates determination shifts using more accurate correlated wave briefly reviewed. A few selected applications are discussed. Keywords: GIAO; magnetic perturbation; gauge problem; ab initio shieldings; coupled-perturbed Hartree-Fock; Kohn-Sham equations
sci-hub.se 参考文章(50)
Calculation of NMR and EPR parameters : theory and applications Wiley-VCH. ,(2004) , 10.1002/3527601678
Peter Pulay, Analytical Derivative Methods in Quantum Chemistry Advances in Chemical Physics. ,vol. 69, pp. 241- 286 ,(2007) , 10.1002/9780470142943.CH4
J. Gerratt, I. M. Mills, Force Constants and Dipole‐Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I The Journal of Chemical Physics. ,vol. 49, pp. 1719- 1729 ,(1968) , 10.1063/1.1670299
A. T. Amos, H. G. Ff. Roberts, Uncoupled Hartree–Fock Calculations of the Ring‐Current Contribution to the Magnetic Susceptibilities of Conjugated Molecules The Journal of Chemical Physics. ,vol. 50, pp. 2375- 2381 ,(1969) , 10.1063/1.1671391
T.A. Keith, R.F.W. Bader, Calculation of magnetic response properties using atoms in molecules Chemical Physics Letters. ,vol. 194, pp. 1- 8 ,(1992) , 10.1016/0009-2614(92)85733-Q
H.F. Hameka, On the nuclear magnetic shielding in the hydrogen molecule Molecular Physics. ,vol. 1, pp. 203- 215 ,(1958) , 10.1080/00268975800100261
Gábor Magyarfalvi, Peter Pulay, Assessment of density functional methods for nuclear magnetic resonance shielding calculations Journal of Chemical Physics. ,vol. 119, pp. 1350- 1357 ,(2003) , 10.1063/1.1581252
Juha Vaara, Theory and computation of nuclear magnetic resonance parameters. Physical Chemistry Chemical Physics. ,vol. 9, pp. 5399- 5418 ,(2007) , 10.1039/B706135H
Jürgen Gauss, Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts Journal of Chemical Physics. ,vol. 99, pp. 3629- 3643 ,(1993) , 10.1063/1.466161
Jürgen Gauss, Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model: Nuclear magnetic shielding constants for BH, HF, CO, N[sub 2], N[sub 2]O, and O[sub 3] The Journal of Chemical Physics. ,vol. 116, pp. 4773- 4776 ,(2002) , 10.1063/1.1462612