CHEMSHIFT - A FORTRAN PROGRAM TO CALCULATE SI-29 MAS NMR CHEMICAL-SHIFT OF SILICATE MINERALS

被引：1

作者：

SHERRIFF, BL ^{[1
]}

SINGH, VJ ^{[1
]}

LIANG, JJ ^{[1
]}

GRUNDY, HD ^{[1
]}

机构：

[1] MCMASTER UNIV,DEPT GEOL,HAMILTON L8S 4M1,ONTARIO,CANADA

来源：

COMPUTERS & GEOSCIENCES | 1991年 / 17卷 / 07期

关键词：

NMR CHEMICAL SHIFT; SILICATE STRUCTURES; CATION DISORDER; CHEM-X STRUCTURE MODELING PROGRAM;

D O I：

10.1016/0098-3004(91)90091-Q

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

CHEMSHIFT, a FORTRAN program, has been developed to calculate Si-29 chemical shift from the position and valence of bonds surrounding a silicate tetrahedron. The input for the program is the atomic positions and connectivities of silicate structures constructed using the Chem-X structure modeling program.

引用

页码：967 / 972

页数：6

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