TY - JOUR

T1 - Ab initio theoretical calculation of experimental structure factors for (ND4)2Cu(SO4)2.6D2O at 9 K

AU - Chandler, Graham

AU - Figgis, B.N.

AU - Reynolds, P.A.

AU - Wolf, S.K.

PY - 1994

Y1 - 1994

N2 - The measurement of X-ray diffraction from crystals of (ND4)2Cu(SO4)2 . 6D2O at 9 K gives a set of Bragg intensities as the basic observable. It is shown that ab initio quantum-mechanical calculations on individual isolated ions, near the Hartree-Fock limit, based on nuclear positions from a neutron diffraction experiment, when assembled into the crystal unit cell, reproduce the data set for the complex at a level close to the experimental error limits. This is accomplished using only four adjustable parameters related to the experimental details. Our procedure avoids the biasing effects of multipole models, of which a typical one used one hundred and eighty four parameters.

AB - The measurement of X-ray diffraction from crystals of (ND4)2Cu(SO4)2 . 6D2O at 9 K gives a set of Bragg intensities as the basic observable. It is shown that ab initio quantum-mechanical calculations on individual isolated ions, near the Hartree-Fock limit, based on nuclear positions from a neutron diffraction experiment, when assembled into the crystal unit cell, reproduce the data set for the complex at a level close to the experimental error limits. This is accomplished using only four adjustable parameters related to the experimental details. Our procedure avoids the biasing effects of multipole models, of which a typical one used one hundred and eighty four parameters.

U2 - 10.1016/0009-2614(94)87105-1

DO - 10.1016/0009-2614(94)87105-1

M3 - Article

VL - 225

SP - 421

EP - 426

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -