Fitting atomic scattering factors to molecular charge distributions

John Rys; Harry F. King; Philip Coppens

doi:10.1016/0009-2614(76)80835-4

Fitting atomic scattering factors to molecular charge distributions

John Rys
, Harry F. King
, Philip Coppens

Chemistry

SUNY Buffalo
Brookhaven National Laboratory

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

Spherical pseudoatoms are defined by a least squares fit to a molecular charge distribution. Results are given for the water molecule. X-ray scattering factor curves and density difference maps are used to compare the hydrogen and oxygen pseudoatoms with Hartree-Fork isolated atoms.

Original language	English
Pages (from-to)	383-387
Number of pages	5
Journal	Chemical Physics Letters
Volume	41
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(76)80835-4
State	Published - Jul 15 1976

Access to Document

10.1016/0009-2614(76)80835-4

Cite this

@article{86e6b35275e2433a984fa83fb6e189a2,

title = "Fitting atomic scattering factors to molecular charge distributions",

abstract = "Spherical pseudoatoms are defined by a least squares fit to a molecular charge distribution. Results are given for the water molecule. X-ray scattering factor curves and density difference maps are used to compare the hydrogen and oxygen pseudoatoms with Hartree-Fork isolated atoms.",

author = "John Rys and King, \{Harry F.\} and Philip Coppens",

year = "1976",

month = jul,

day = "15",

doi = "10.1016/0009-2614(76)80835-4",

language = "English",

volume = "41",

pages = "383--387",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "2",

}

TY - JOUR

T1 - Fitting atomic scattering factors to molecular charge distributions

AU - Rys, John

AU - King, Harry F.

AU - Coppens, Philip

PY - 1976/7/15

Y1 - 1976/7/15

N2 - Spherical pseudoatoms are defined by a least squares fit to a molecular charge distribution. Results are given for the water molecule. X-ray scattering factor curves and density difference maps are used to compare the hydrogen and oxygen pseudoatoms with Hartree-Fork isolated atoms.

AB - Spherical pseudoatoms are defined by a least squares fit to a molecular charge distribution. Results are given for the water molecule. X-ray scattering factor curves and density difference maps are used to compare the hydrogen and oxygen pseudoatoms with Hartree-Fork isolated atoms.

UR - https://www.scopus.com/pages/publications/4243910067

U2 - 10.1016/0009-2614(76)80835-4

DO - 10.1016/0009-2614(76)80835-4

M3 - Article

AN - SCOPUS:4243910067

SN - 0009-2614

VL - 41

SP - 383

EP - 387

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2

ER -

Fitting atomic scattering factors to molecular charge distributions

Abstract

Access to Document

Other files and links

Fingerprint

Cite this