Finite Perturbation Studies of Magnetic Susceptibility and Shielding with GIAO

Abstract The magnetic susceptibility tensor and proton and fluorine magnetic shielding tensors are cal culated for F2 and (FHF)- using an ab initio finite perturbation method with gauge-invariant atomic orbitals (GIAO). The discussion of the basis set deficiency shows that the calculated values for the susceptibilities are reliable. Simple additivity (Pascal rule) for the susceptibility is con firmed.

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Calculation of Magnetic Shielding and Susceptibility of H2O and FOH with Gauge Invariant Gaussian Basis Set

Zeitschrift für Naturforschung A ◽

10.1515/zna-1976-1244 ◽

1976 ◽

Vol 31 (12) ◽

pp. 1727-1728 ◽

Cited By ~ 6

Author(s):

Matjaz Žaucer ◽

Danilo Pumpernik ◽

Milan Hladnik ◽

Andrej Ažman

Keyword(s):

Basis Set ◽

Magnetic Shielding ◽

Gauge Invariant ◽

Finite Perturbation ◽

Gaussian Basis Set ◽

Experimental Values ◽

Extended Basis

AbstractSusceptibility and magnetic shieldings of all nuclei are calculated for water and hypofluorous acid. A finite perturbation SCF method with gauge invariant gaussian basis set is used. Results calculated with a slightly extended basis set agree well with experimental values.

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Basis set dependence of magnetic shielding constant calculated by the Hartree-Fock/finite perturbation method

Chemical Physics ◽

10.1016/0301-0104(95)00398-3 ◽

1996 ◽

Vol 203 (2) ◽

pp. 159-175 ◽

Cited By ~ 12

Author(s):

Takuji Higashioji ◽

Masahiko Hada ◽

Manabu Sugimoto ◽

Hiroshi Nakatsuji

Keyword(s):

Perturbation Method ◽

Basis Set ◽

Magnetic Shielding ◽

Hartree Fock ◽

Finite Perturbation

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Ab initio calculation of magnetic shielding with a finite perturbation method

Chemical Physics Letters ◽

10.1016/0009-2614(76)80384-3 ◽

1976 ◽

Vol 42 (2) ◽

pp. 361-363 ◽

Cited By ~ 16

Author(s):

Milan Hladnik ◽

Danilo Pumpernik ◽

Matjaž Žaucer ◽

Andrej Ažman

Keyword(s):

Perturbation Method ◽

Ab Initio ◽

Ab Initio Calculation ◽

Magnetic Shielding ◽

Finite Perturbation

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MP2 calculation of nuclear magnetic shielding constants involving gauge-invariant bases

Canadian Journal of Chemistry ◽

10.1139/v88-287 ◽

1988 ◽

Vol 66 (7) ◽

pp. 1781-1785 ◽

Cited By ~ 22

Author(s):

Edouard C. Vauthier ◽

Michel Comeau ◽

Simone Odiot ◽

Sandor Fliszar

Keyword(s):

Nuclear Magnetic Resonance ◽

Spin Rotation ◽

Basis Set ◽

Magnetic Shielding ◽

Resonance Spectroscopy ◽

Correlation Effects ◽

Gauge Invariant ◽

Atomic Orbitals ◽

Shielding Constants ◽

Nuclear Magnetic

Dia- and paramagnetic shielding constants of HF, NH3, N2, H2O, and CO were calculated in the 4-31G, 4-31G*, and 6-31G** bases, using gauge-invariant atomic orbitals. Correlation effects were evaluated by 2nd-order perturbation theory: while the diamagnetic contributions are virtually unaffected by correlation, the paramagnetic parts (σρ) are modified by ~10 ppm in the 6-31G** basis. With or without correlation, calculated σρ values differ significantly from results obtained from measured spin-rotation constants. However, improvements in the basis set descriptions and inclusion of correlation yield chemical shift values for 15N and 17O converging toward their experimental counterparts obtained from conventional nuclear magnetic resonance spectroscopy.

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Magnetic Susceptibility Tensor and Heme Contact Shifts Determinations in theRhodobactercapsulatusFerricytochromec‘: NMR and Magnetic Susceptibility Studies

Journal of the American Chemical Society ◽

10.1021/ja0011663 ◽

2001 ◽

Vol 123 (10) ◽

pp. 2231-2242 ◽

Cited By ~ 10

Author(s):

Pascale Tsan ◽

Michael Caffrey ◽

Max Lawson Daku ◽

Michael Cusanovich ◽

Dominique Marion ◽

...

Keyword(s):

Magnetic Susceptibility ◽

Susceptibility Tensor ◽

Magnetic Susceptibility Tensor

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Calculation of nuclear magnetic shielding constants by the method of gauge-invariant atomic orbitals using Gaussian functions

Journal of Magnetic Resonance (1969) ◽

10.1016/0022-2364(79)90160-4 ◽

1979 ◽

Vol 33 (3) ◽

pp. 497-503 ◽

Cited By ~ 3

Author(s):

R.M Aminova ◽

H.I Zoroatskaya ◽

Yu.Yu Samitov

Keyword(s):

Magnetic Shielding ◽

Gauge Invariant ◽

Atomic Orbitals ◽

Gaussian Functions ◽

Shielding Constants ◽

Nuclear Magnetic

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Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art

Philosophical Transactions of the Royal Society of London Series A Physical and Engineering Sciences ◽

10.1098/rsta.1992.0094 ◽

1992 ◽

Vol 341 (1661) ◽

pp. 203-210 ◽

Cited By ~ 93

Keyword(s):

Ab Initio ◽

State Of The Art ◽

Basis Set ◽

Equilibrium Geometry ◽

Mulliken Population ◽

Atomic Orbitals ◽

Oxygen Ions ◽

Hartree Fock ◽

Ionic Compounds ◽

Mn Oxides

The periodic ab initio Hartree-Fock approach is applied to the Li, Na, K, Be, Mg, Ca and Mn oxides, and to Al 2 O 3 (corundum) and SiO 2 (a-quartz). A local basis set (‘atomic orbitals’) is used. The equilibrium geometry, the formation energy and the bulk modulus are calculated, with reasonable agreement with experiment. The influence of the environment on the oxygen ions is discussed through the Mulliken population and band structure data.

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A Mathematical Formulation for Diamagnetism in Tetrahedrally Bonded Semiconductors

Active and Passive Electronic Components ◽

10.1155/1997/58249 ◽

1997 ◽

Vol 19 (4) ◽

pp. 265-267

Author(s):

M. A. Grado-Caffaro ◽

M. Grado-Caffaro

Keyword(s):

Magnetic Susceptibility ◽

Crystalline State ◽

Mathematical Formulation ◽

Susceptibility Tensor ◽

Magnetic Susceptibility Tensor ◽

Diamagnetic Contribution ◽

Tetrahedrally Bonded

An expression for the magnetic susceptibility tensor corresponding to diamagnetic contribution in tetrahedrally bonded semiconductors is derived; this formulation refers to the crystalline state. In addition, a comparison with the amorphous case is outlined.

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