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MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules

Publication ,  Journal Article
Ferraro, MB; Carrilho, MV; Facelli, JC; Contreras, RH
Published in: Journal of Molecular Structure THEOCHEM
January 1, 1981
Published version (DOI)

The structural dependence of the hydrogen diamagnetic shielding tensor in H2, CH4, NH4+, H2O and HCl has been calculated using MNDO and INDO semiempirical methods. The influence of inner shells as well as two-center integrals are taken into account. Results are found to be in good agreement with ab initio predictions, and in the HCl molecule, with experimental data. © 1981.

Duke Scholars

Julio Cesar Facelli
Author Julio Cesar Facelli Biostatistics & Bioinformatics, Division of Translational Bi ...

Published In

Journal of Molecular Structure THEOCHEM

DOI

10.1016/0166-1280(81)85070-1

ISSN

0166-1280

Publication Date

January 1, 1981

Volume

86

Issue

1-2

Start / End Page

63 / 67

Related Subject Headings

  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)
 

Citation

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ICMJE
MLA
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Ferraro, M. B., Carrilho, M. V., Facelli, J. C., & Contreras, R. H. (1981). MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules. Journal of Molecular Structure THEOCHEM, 86(1–2), 63–67. https://doi.org/10.1016/0166-1280(81)85070-1
Ferraro, M. B., M. V. Carrilho, J. C. Facelli, and R. H. Contreras. “MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules.” Journal of Molecular Structure THEOCHEM 86, no. 1–2 (January 1, 1981): 63–67. https://doi.org/10.1016/0166-1280(81)85070-1.
Ferraro MB, Carrilho MV, Facelli JC, Contreras RH. MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules. Journal of Molecular Structure THEOCHEM. 1981 Jan 1;86(1–2):63–7.
Ferraro, M. B., et al. “MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules.” Journal of Molecular Structure THEOCHEM, vol. 86, no. 1–2, Jan. 1981, pp. 63–67. Scopus, doi:10.1016/0166-1280(81)85070-1.
Ferraro MB, Carrilho MV, Facelli JC, Contreras RH. MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules. Journal of Molecular Structure THEOCHEM. 1981 Jan 1;86(1–2):63–67.
Journal cover image

Published In

Journal of Molecular Structure THEOCHEM

DOI

10.1016/0166-1280(81)85070-1

ISSN

0166-1280

Publication Date

January 1, 1981

Volume

86

Issue

1-2

Start / End Page

63 / 67

Related Subject Headings

  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)