Ab initio calculation of 2H quadrupole coupling constants in molecular crystals: Application to polymorphs of oxalic acid dihydrate

Stéphanie Camus; Kenneth D.M. Harris; Roy L. Johnston

doi:10.1016/S0009-2614(97)00866-X

Ab initio calculation of ²H quadrupole coupling constants in molecular crystals: Application to polymorphs of oxalic acid dihydrate

Stéphanie Camus^*, Kenneth D.M. Harris, Roy L. Johnston

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

15 Citations (Scopus)

Abstract

The use of ab initia Hartree-Fock techniques for the calculation of ²H quadrupole coupling constants (DQCCs) in hydrogen bonded molecular crystals has been assessed for the α and β polymorphs of oxalic acid dihydrate. Results demonstrate the importance of considering the full periodic structure, rather than a single molecule or a small cluster of molecules. Intramolecular contributions to the DQCCs and contributions arising from the first shell of neighbouring molecules and from outer shells are quantified. The influence of the size of basis set on the calculated DQCCs is investigated; the 6-31G * * basis set is found to give good agreement with experiment. Correlations between the calculated DQCCs and geometrical parameters are investigated.

Original language	English
Pages (from-to)	186-195
Number of pages	10
Journal	Chemical Physics Letters
Volume	276
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(97)00866-X
Publication status	Published - 19 Sept 1997

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(97)00866-X

Cite this

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title = "Ab initio calculation of 2H quadrupole coupling constants in molecular crystals: Application to polymorphs of oxalic acid dihydrate",

abstract = "The use of ab initia Hartree-Fock techniques for the calculation of 2H quadrupole coupling constants (DQCCs) in hydrogen bonded molecular crystals has been assessed for the α and β polymorphs of oxalic acid dihydrate. Results demonstrate the importance of considering the full periodic structure, rather than a single molecule or a small cluster of molecules. Intramolecular contributions to the DQCCs and contributions arising from the first shell of neighbouring molecules and from outer shells are quantified. The influence of the size of basis set on the calculated DQCCs is investigated; the 6-31G * * basis set is found to give good agreement with experiment. Correlations between the calculated DQCCs and geometrical parameters are investigated.",

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T2 - Application to polymorphs of oxalic acid dihydrate

AU - Camus, Stéphanie

AU - Harris, Kenneth D.M.

AU - Johnston, Roy L.

PY - 1997/9/19

Y1 - 1997/9/19

N2 - The use of ab initia Hartree-Fock techniques for the calculation of 2H quadrupole coupling constants (DQCCs) in hydrogen bonded molecular crystals has been assessed for the α and β polymorphs of oxalic acid dihydrate. Results demonstrate the importance of considering the full periodic structure, rather than a single molecule or a small cluster of molecules. Intramolecular contributions to the DQCCs and contributions arising from the first shell of neighbouring molecules and from outer shells are quantified. The influence of the size of basis set on the calculated DQCCs is investigated; the 6-31G * * basis set is found to give good agreement with experiment. Correlations between the calculated DQCCs and geometrical parameters are investigated.

AB - The use of ab initia Hartree-Fock techniques for the calculation of 2H quadrupole coupling constants (DQCCs) in hydrogen bonded molecular crystals has been assessed for the α and β polymorphs of oxalic acid dihydrate. Results demonstrate the importance of considering the full periodic structure, rather than a single molecule or a small cluster of molecules. Intramolecular contributions to the DQCCs and contributions arising from the first shell of neighbouring molecules and from outer shells are quantified. The influence of the size of basis set on the calculated DQCCs is investigated; the 6-31G * * basis set is found to give good agreement with experiment. Correlations between the calculated DQCCs and geometrical parameters are investigated.

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