THE ELECTRON-DENSITY DISTRIBUTION IN ICE IH DETERMINED BY SINGLE-CRYSTAL X-RAY-DIFFRACTOMETRY

被引:93
作者
GOTO, A
HONDOH, T
MAE, SJ
机构
[1] Department of Applied Physics, Hokkaido University
关键词
D O I
10.1063/1.459150
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Precise structure analysis of ice Ih was carried out by single-crystal x-ray diffractometry. The reliability factor R was as small as 0.007 for the refined structure based on the half-hydrogen model. Both of the O-H distances at 243 K, those oblique and parallel to the c axis, were determined to be 0.85(2) and 0.82(3) Å, respectively, which are significantly shorter than those determined by the neutron diffraction method. These discrepancies were attributed to the difference between the electron and protonic density distribution along the O-H-O bond. Fourier synthesis and difference synthesis were computed for clarifying the electron density distribution relating to the hydrogen bonding. © 1990 American Institute of Physics.
引用
收藏
页码:1412 / 1417
页数:6
相关论文
共 22 条
[1]  
Barnes W. H., 1929, P R SOC LOND A, V125, P670, DOI DOI 10.1098/RSPA.1929.0195
[2]   EXTINCTION WITHIN LIMIT OF VALIDITY OF DARWIN TRANSFER EQUATIONS .3. NON-SPHERICAL CRYSTALS AND ANISOTROPY OF EXTINCTION [J].
BECKER, PJ ;
COPPENS, P .
ACTA CRYSTALLOGRAPHICA SECTION A, 1975, 31 (JUL1) :417-425
[3]  
Dantl G., 1969, PHYS ICE P INT S PHY, P223
[4]   RAPID CALCULATION OF X-RAY ABSORPTION CORRECTION FACTORS FOR SPHERES TO AN ACCURACY OF 0.05 PERCENT [J].
DWIGGINS, CW .
ACTA CRYSTALLOGRAPHICA SECTION A, 1975, A 31 (MAY1) :395-396
[5]   DIRECT DETERMINATION OF THE INTRAMOLECULAR O-D DISTANCE IN ICE IH AND IC BY NEUTRON-DIFFRACTION [J].
FLORIANO, MA ;
KLUG, DD ;
WHALLEY, E ;
SVENSSON, EC ;
SEARS, VF ;
HALLMAN, ED .
NATURE, 1987, 329 (6142) :821-823
[6]  
KATO N, 1969, ACTA CRYSTALLOGR A, V325, P119
[7]   THE UNCOUPLED O-H STRETCH IN ICE .7. THE INFRARED FREQUENCY AND INTEGRATED INTENSITY UP TO 189 KBAR [J].
KLUG, DD ;
WHALLEY, E .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (03) :1220-1228
[8]   THE STRUCTURE OF ICE IH BY NEUTRON-DIFFRACTION [J].
KUHS, WF ;
LEHMANN, MS .
JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (21) :4312-4313
[9]   BOND-LENGTHS, BOND ANGLES AND TRANSITION BARRIER IN ICE IH BY NEUTRON-SCATTERING [J].
KUHS, WF ;
LEHMANN, MS .
NATURE, 1981, 294 (5840) :432-434
[10]   THERMAL EXPANSION OF ICE [J].
LAPLACA, S ;
POST, B .
ACTA CRYSTALLOGRAPHICA, 1960, 13 (06) :503-505