TY - JOUR
T1 - Imaging of the electron density distributions of hydrogen in LiH and LiOH by maximum entropy method
AU - Yamamura, Shigefumi
AU - Kasahara, Satoshi
AU - Takata, Masaki
AU - Sugawara, Yoko
AU - Sakata, Matoto
N1 - Funding Information:
The author (SY) thanks Prof. T. Ito of Kanagawa Institute of Technology for helpful advice. A part of the computations was carried out at Nagoya University Computation Center and University of Tokyo Computer Center. This study was partly supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science, Sports and Culture in Japan.
PY - 1999/10
Y1 - 1999/10
N2 - In order to explore the electron distribution of hydrogen, an electron density study was carried out by maximum entropy method (MEM) using the single crystal X-ray diffraction data of LiH measured by Vidal-Valat et al. [Acta Crystallogr. A48 (1992) 46-60] and those of LiOH measured by Gottlicher and Kieselbach [Acta Crystallogr. A32 (1976) 185-192]. It was found that the electron distribution of hydrogen in LiH is very spherical as a consequence of high symmetrical crystalline field. It was also recognized that there exists very weak covalent bond between lithium and hydrogen along the 〈100〉 direction. These features were consistent with the results of difference Fourier synthesis and multipole analysis by Vidal-Valat et al. Contrary to the LiH case, the position of hydrogen in LiOH was hardly assigned from the electron density map and only the contribution of hydrogen was recognized as a distortion of electron clouds of OH ellipse. The present study demonstrated that the electron distribution of hydrogen can be detected by MEM but it should be kept in mind that the distribution of electron from hydrogen was severely affected by the crystal field, which may result in the fact that the electron from hydrogen is far from a spherical distribution.
AB - In order to explore the electron distribution of hydrogen, an electron density study was carried out by maximum entropy method (MEM) using the single crystal X-ray diffraction data of LiH measured by Vidal-Valat et al. [Acta Crystallogr. A48 (1992) 46-60] and those of LiOH measured by Gottlicher and Kieselbach [Acta Crystallogr. A32 (1976) 185-192]. It was found that the electron distribution of hydrogen in LiH is very spherical as a consequence of high symmetrical crystalline field. It was also recognized that there exists very weak covalent bond between lithium and hydrogen along the 〈100〉 direction. These features were consistent with the results of difference Fourier synthesis and multipole analysis by Vidal-Valat et al. Contrary to the LiH case, the position of hydrogen in LiOH was hardly assigned from the electron density map and only the contribution of hydrogen was recognized as a distortion of electron clouds of OH ellipse. The present study demonstrated that the electron distribution of hydrogen can be detected by MEM but it should be kept in mind that the distribution of electron from hydrogen was severely affected by the crystal field, which may result in the fact that the electron from hydrogen is far from a spherical distribution.
UR - http://www.scopus.com/inward/record.url?scp=0033363631&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0033363631&partnerID=8YFLogxK
U2 - 10.1016/S0022-3697(99)00026-8
DO - 10.1016/S0022-3697(99)00026-8
M3 - Article
AN - SCOPUS:0033363631
VL - 60
SP - 1721
EP - 1724
JO - Journal of Physics and Chemistry of Solids
JF - Journal of Physics and Chemistry of Solids
SN - 0022-3697
IS - 10
ER -