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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 35, 1978 - Issue 1
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Original Articles

Accurate coupled Hartree-Fock calculations of the electric-field dependence of the proton magnetic shielding in the hydrogen molecule

A.J. Sadlej Department of Chemistry, University of Sheffield and Institute of Organic Chemistry, Polish Academy of Sciences, 00-961, Warsaw, Poland
&
W.T. Raynes Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, U.K.
Pages 101-110 | Received 25 Jul 1977, Published online: 22 Aug 2006

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DavidM. Bishop & SŁawomirM. Cybulski. (1993) Electron-correlated calculations of the nuclear shielding constants and shielding polarizabilities for H2, N2, HF and CO. Molecular Physics 80:1, pages 209-211.
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DavidM. Bishop & SławomirM. Cybulski. (1993) Calculations of magnetic properties. Molecular Physics 80:1, pages 199-208.
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M.J. Packer & W.T. Raynes. (1990) Electric field effects on the 13C and 19F nuclear shielding in HF and CH3F. Molecular Physics 69:2, pages 391-400.
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M. Jaszuński & R. McWeeny. (1982) Calculations of frequency-dependent properties by multiconfiguration time-dependent Hartree-Fock theory. Molecular Physics 46:4, pages 863-873.
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G.W. Parker. (1982) Gauge-invariant calculation of the magnetic properties of the hydrogen molecule. Molecular Physics 46:1, pages 183-192.
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J. Rychlewski & W.T. Raynes. (1980) An accurate calculation of the magnetizability of the hydrogen molecule and its dependence on rotation, vibration and isotopic substitution. Molecular Physics 41:4, pages 843-857.
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W.T. Raynes & R. Ratcliffe. (1979) Nuclear site symmetry and nuclear magnetic shielding in a uniform electric field. Molecular Physics 37:2, pages 571-578.
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R.M. Aminova. (1979) Calculation of nuclear magnetic shielding in diatomic molecules with LCAO MO functions and gaussian expansion. Molecular Physics 37:1, pages 319-323.
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Articles from other publishers (33)

Hanna Kjaer, Monia R. Nielsen, Gabriel I. Pagola, Marta B. Ferraro, Paolo Lazzeretti & Stephan P. A. Sauer. (2012) Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study. Journal of Computational Chemistry 33:23, pages 1845-1853.
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M. B. Ferraro, M. C. Caputo, G. I. Pagola & P. Lazzeretti. (2008) Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules. The Journal of Chemical Physics 128:4.
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P. Lazzeretti, M. B. Ferraro, G. I. Pagola & M. C. Caputo. (2007) Invariance of multipole polarisabilities of nuclear magnetic shielding within the approach of continuous transformation of the origin of the current density. Theoretical Chemistry Accounts 118:5-6, pages 863-868.
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W. T. Raynes. 2007. Encyclopedia of Magnetic Resonance. Encyclopedia of Magnetic Resonance.
Paolo Lazzeretti. 2004. A Tribute Volume in Honor of Professor Osvaldo Goscinski. A Tribute Volume in Honor of Professor Osvaldo Goscinski 177 191 .
Jacek Rychlewski & Jacek Komasa. 2003. Explicitly Correlated Wave Functions in Chemistry and Physics. Explicitly Correlated Wave Functions in Chemistry and Physics 373 438 .
C.E. Dykstra. (2001) Intermolecular electrical response. Journal of Molecular Structure: THEOCHEM 573:1-3, pages 63-71.
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Marlon N. Manalo, Angel C. de Dios & Roberto Cammi. (2000) Solvent Effects on 15 N NMR Shielding of 1,2,4,5-Tetrazine and Isomeric Tetrazoles:  Continuous Set Gauge Transformation Calculation Using the Polarizable Continuum Model . The Journal of Physical Chemistry A 104:42, pages 9600-9604.
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C.E Dykstra & J.M Lisy. (2000) Experimental and theoretical challenges in the chemistry of noncovalent intermolecular interaction and clustering. Journal of Molecular Structure: THEOCHEM 500:1-3, pages 375-390.
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Angel C. de Dios. (1996) Ab initio calculations of the NMR chemical shift. Progress in Nuclear Magnetic Resonance Spectroscopy 29:3-4, pages 229-278.
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Angel C. de Dios & Eric Oldfield. (1996) Recent progress in understanding chemical shifts. Solid State Nuclear Magnetic Resonance 6:2, pages 101-125.
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Jacek Komasa, Jacek Rychlewski & William T. Raynes. (1995) The nuclear magnetic shielding and spin-rotation constants of the hydrogen molecule. Chemical Physics Letters 236:1-2, pages 19-23.
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Martin Grayson & William T. Raynes. (1994) Electric field effects on proton magnetic shielding in some binary hydrides. Chemical Physics Letters 218:3, pages 270-275.
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Joseph D. Augspurger, Angel C. deDios, Eric Oldfield & Clifford E. Dykstra. (1993) Computing nuclear magnetic resonance chemical shielding in large systems via multipole shielding polarizabilities. Chemical Physics Letters 213:3-4, pages 211-216.
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Angle C. de Dios & Eric Oldfield. (1993) Methods for computing nuclear magnetic resonance chemical shielding in large systems. Multiple cluster and charge field approaches. Chemical Physics Letters 205:1, pages 108-116.
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W. T. Raynes. 1993. Nuclear Magnetic Shieldings and Molecular Structure. Nuclear Magnetic Shieldings and Molecular Structure 401 420 .
Jacek Komasa, Wojciech Cencek & Jacek Rychlewski. (1992) Configuration-interaction and Hylleraas configuration-interaction methods in valence-bond theory: Calculation of the nuclear shielding constant for the ground state of the hydrogen molecule. Physical Review A 46:5, pages 2351-2355.
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William Thomas Raynes & Brian Bennett. (2005) Intermolecular and intramolecular effects on the 1 H and 13 C shielding in some gaseous hydrocarbons at various temperatures—theory and discussion . Magnetic Resonance in Chemistry 29:9, pages 955-961.
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J.P. Flament, H.P. Gervais & M. Rérat. (1988) Gauge-dependent ket calculation of the magnetic properties of molecules. Journal of Molecular Structure: THEOCHEM 164:1-2, pages 121-134.
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Jacek Rychlewski. 1988. Molecules in Physics, Chemistry, and Biology. Molecules in Physics, Chemistry, and Biology 207 255 .
Michał Jaszuński. (1987) A mixed numerical-analytical approach to the calculation of non-linear electric properties. Chemical Physics Letters 140:2, pages 130-132.
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J.P. Flament, H.P. Gervais & M. Rerat. (1987) Gauge-dependent ket calculation of the magnetic properties of molecules. Journal of Molecular Structure: THEOCHEM 151, pages 39-60.
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M. I. Volodicheva & T. K. Rebane. (1985) Calculations of influence of electric field on proton magnetic shielding in molecule, by means of Gell-Mann-Feynman theorem. Theoretical and Experimental Chemistry 21:4, pages 373-380.
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N C Pyper. (1985) Do theory and experiment agree for the nuclear shielding difference between alkali atoms and ions in magnetic resonance?. Journal of Physics B: Atomic and Molecular Physics 18:7, pages 1317-1332.
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S Ferchiou & C Giessner-Prettre. (1985) Nonempirical quantum-mechanical calculations of contributions of intermolecular interactions to nuclear magnetic shielding constants. II. applications to conjugated molecules. Journal of Magnetic Resonance (1969) 61:2, pages 262-271.
Crossref
R. I. Sharibdzhanov & T. K. Rebane. (1984) Allowance for electron correlation in calculations of the magnetic properties of molecules by variation of the vector potential. Journal of Structural Chemistry 25:1, pages 9-14.
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M. I. Volodicheva & T. K. Rebane. (1984) Polarization nuclear magnetic shielding in an electric field. Theoretical and Experimental Chemistry 19:4, pages 357-362.
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C Giessner-Prettre & S Ferchiou. (1983) Nonempirical quantum mechanical calculations of three contributions to the variation of nuclear magnetic shielding constants with intermolecular interactions. I. Method and applications to water and methane. Journal of Magnetic Resonance (1969) 55:1, pages 64-77.
Crossref
Geerd H.F. Diercksen, Michal Jaszuński & Andrzej J. Sadlej. (1982) Near-degeneracy effects and efficiency of MBPT calculations of molecular properties. Polarizability curve of H2. Chemical Physics 71:1, pages 105-115.
Crossref
C. Giessner-Prettre & A. Pullman. (1981) Ab initio calculations of the magnetic shielding tensors of the 1H and 13C nuclei of the formate ion. Chemical Physics Letters 77:3, pages 444-447.
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Michaeł J Aszuṅski & Bjōrn Roos. (1979) Finite-field MC SCF study of the hydrogen molecule polarizability. Chemical Physics Letters 67:1, pages 189-191.
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Saul T. Epstein & Andrzej J. Sadlej. (2004) Variable basis sets in perturbation theory: Numerical finite perturbation versus analytic approach. International Journal of Quantum Chemistry 15:2, pages 147-167.
Crossref
R. M. Aminova. 1979. Magnetic Resonance and Related Phenomena. Magnetic Resonance and Related Phenomena 482 482 .

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