STRUCTURES AND FLEXIBILITIES OF THE ALKALI HYDROXIDES

被引：9

作者：

BROWN, RD ^{[1
]}

GODFREY, PD ^{[1
]}

KLEIBOMER, B ^{[1
]}

MCNAUGHTON, D ^{[1
]}

机构：

[1] MONASH UNIV,DEPT CHEM,CTR HIGH RESOLUT SPECT & OPTOELECTR TECHNOL,WELLINGTON RD,CLAYTON,VIC 3168,AUSTRALIA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1994年 / 327卷 / 01期

关键词：

D O I：

10.1016/0022-2860(94)08353-3

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：

Analyses of the rotational transitions of cesium, rubidium and potassium hydroxide based on the semirigid bender model of vibration-rotation interaction have been used to investigate the form of the bending potential for these species, to ascertain the equilibrium structures and to measure the semirigidity parameters that show the variation in the bond lengths that accompanies the large-amplitude bending motion. The molecules were confirmed to be linear in their equilibrium configuration, with essentially harmonic bending potentials. The determined equilibrium geometries were found to be compatible with those derived by extrapolation techniques and the experimentally derived quadratic semirigidity parameter for the K-O bond was found to agree well with that from an ab initio calculation at the MP3/DZ + P level. Ab initio calculations have been used to predict the semirigidity parameters of sodium hydroxide.

引用

页码：99 / 106

页数：8

共 21 条

[1] STRUCTURE OF ALKALI HYDROXIDES .V. INFRARED SPECTRA OF MATRIX-ISOLATED RBOH, RBOD, NAOH, AND NAOD [J].