CNDO CALCULATIONS - ELECTRONIC SPECTRA AND NITROGEN-14 NMR SHIELDING CONSTANTS FOR SOME SMALL NITROGEN IONS

被引：16

作者：

HENDRICK.DN

KUZNESOF, PM

机构：

[1] Department of Chemistry of the University of California, Berkeley

[2] Inorganic Materials Research Division of the Lawrence Radiation Laboratory, Berkeley, 94720, California

来源：

THEORETICA CHIMICA ACTA | 1969年 / 15卷 / 01期

关键词：

D O I：

10.1007/BF00526465

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 14N chemical shifts of the series NO2-, NO3-, NO2+, CN-, N3-, and NH4+have been calculated using CNDO molecular orbitals. The required average energies ΔE were obtained by a simple virtual orbital method. The electronic spectra of the nitrite, nitrate and cyanide ions are discussed. © 1969 Springer-Verlag.

引用

页码：57 / +

页数：1

共 23 条

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