VALTOPO:: a program for the determination of atomic and molecular properties from experimental electron densities

被引：15

作者：

Bianchi, R ^{[1
]}

Forni, A ^{[1
]}

机构：

[1] CNR, Ist Sci & Tecnol Mol, I-20133 Milan, Italy

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2005年 / 38卷

关键词：

D O I：

10.1107/S0021889804030845

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

VALTOPO is a program for the multipole refinement of accurate X-ray diffraction data and for the determination of electrostatic properties. It is a new version of VALRAY, including the quantum theory of atoms in molecules analysis as implemented in the TOPOND98 program. Two test structures, L-alanine and the complex of (E)-1,2-bis(4-pyridyl) ethylene with 1,4-diiodotetrafluorobenzene, have been analysed in order to illustrate some of the potentialities of the program.

引用

页码：232 / 236

页数：5

共 34 条

[1]

[Anonymous], VALRAY USERS MANUAL

[2]

[Anonymous], TOPOND98 ELECT DENSI

[3]

[Anonymous], XD COMPUTER PROGRAM

[4]

Bader R. F. W., 1990, ATOMS MOL QUANTUM TH, V22