TY - JOUR
T1 - The electron density distribution in the hydrogen bond
T2 - A quantum chemical and crystallographic study
AU - Feil, Dirk
N1 - Presented at the IXth Workshop on Horizons in Hydrogen Bond Research held at Zeist (Utrecht), The Netherlands, l0-15 September 1989
PY - 1990
Y1 - 1990
N2 - With the help of Hartree—Fock—Slater calculations in which very large basis sets are employed, the polarisation of the water molecule by an electric field is explored. The various features in the electron density distribution are encountered again in the long hydrogen bond in the water dimer, showing that polarisation is the main effect. In short hydrogen bonds, exchange repulsion is shown to be equally important.
The quality of the computational method is tested by comparing the results of the calculation of the electron density distribution in the crystal of α-oxalic acid dihydrate with the results of accurate X-ray diffraction measurements. By using models in which subsequently covalent bonding, hydrogen bonding and the electrostatic crystalline field are included, the effects of the various components are explored. Only the full theoretical model gives excellent agreement with the experiment, showing the quality of the model and the sensitivity of the experiment.
AB - With the help of Hartree—Fock—Slater calculations in which very large basis sets are employed, the polarisation of the water molecule by an electric field is explored. The various features in the electron density distribution are encountered again in the long hydrogen bond in the water dimer, showing that polarisation is the main effect. In short hydrogen bonds, exchange repulsion is shown to be equally important.
The quality of the computational method is tested by comparing the results of the calculation of the electron density distribution in the crystal of α-oxalic acid dihydrate with the results of accurate X-ray diffraction measurements. By using models in which subsequently covalent bonding, hydrogen bonding and the electrostatic crystalline field are included, the effects of the various components are explored. Only the full theoretical model gives excellent agreement with the experiment, showing the quality of the model and the sensitivity of the experiment.
U2 - 10.1016/0022-2860(90)80128-7
DO - 10.1016/0022-2860(90)80128-7
M3 - Article
VL - 237
SP - 33
EP - 46
JO - Journal of molecular structure
JF - Journal of molecular structure
SN - 0022-2860
ER -