Electron distribution in water

被引:296
作者
Badyal, YS
Saboungi, ML
Price, DL
Shastri, SD
Haeffner, DR
Soper, AK
机构
[1] Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England
[2] Argonne Natl Lab, Argonne, IL 60439 USA
关键词
D O I
10.1063/1.481541
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
The x-ray structure factor of water measured under ambient conditions with synchrotron radiation is compared with those predicted on the basis of partial structure factors describing the nuclear positions obtained by neutron diffraction and of different assumptions for the electron distribution. The comparison indicates that a charge of approximately 0.5 e is transferred from each hydrogen atom to the oxygen on the same molecule, implying an effective dipole moment of 2.9 D, in good agreement with theoretical estimates. (C) 2000 American Institute of Physics. [S0021- 9606(00)02421-1]
引用
收藏
页码:9206 / 9208
页数:3
相关论文
共 13 条
[1]   A NEUTRON-SCATTERING STUDY OF LIQUID D2O UNDER PRESSURE AND AT VARIOUS TEMPERATURE [J].
BELLISSENTFUNEL, MC ;
BOSIO, L .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (09) :3727-3735
[2]   COMPTON SCATTERING FACTORS FOR ASPHERICAL FREE ATOMS [J].
CROMER, DT .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (11) :4857-&
[3]   Importance of polarization effects in modeling the hydrogen bond in water using classical molecular dynamics techniques [J].
Dang, LX .
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (03) :620-624
[4]   Simulating water and the molecules of life [J].
Gerstein, M ;
Levitt, M .
SCIENTIFIC AMERICAN, 1998, 279 (05) :100-105
[5]   The water dipole moment in water clusters [J].
Gregory, JK ;
Clary, DC ;
Liu, K ;
Brown, MG ;
Saykally, RJ .
SCIENCE, 1997, 275 (5301) :814-817
[6]   The relationship between liquid, supercooled and glassy water [J].
Mishima, O ;
Stanley, HE .
NATURE, 1998, 396 (6709) :329-335
[7]   Decompression-induced melting of ice IV and the liquid-liquid transition in water [J].
Mishima, O ;
Stanley, HE .
NATURE, 1998, 392 (6672) :164-168
[8]   LIQUID WATER - MOLECULAR CORRELATION FUNCTIONS FROM X-RAY DIFFRACTION [J].
NARTEN, AH ;
LEVY, HA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (05) :2263-+
[9]  
PICHAL M, 1989, PROPERTIES WATER STE
[10]   Water molecule dipole in the gas and in the liquid phase [J].
Silvestrelli, PL ;
Parrinello, M .
PHYSICAL REVIEW LETTERS, 1999, 82 (16) :3308-3311