THEORETICAL STUDY ON THE REARRANGEMENT OF H2NOH TO H3NO

被引：0

作者：

Han Yunzhu ^{[1
]}

Zhu Dezhong ^{[1
]}

Zhao Chengda ^{[2
]}

机构：

[1] Liaocheng Teachers Coll, Dept Chem, Liaocheng 252059, Peoples R China

[2] NE Normal Univ, Dept Chem, Changchun 130024, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 1991年 / 7卷 / 02期

关键词：

Hydroxylamine; Rearrangement reaction; Ab initio;

D O I：

10.3866/PKU.WHXB19910221

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 isomerization reaction of hydroxylamine H2NOH rearrangement to ammonia oxide H3NO was investigated by ab initio MO calculations using RHF/4-31G basis set. The energy gradient method was used to optimize the equilibrium geometries of H2NOH, H3NO and the transition state. The activation enthalpy, activation energy, frequency factor, free energy of activation , reaction rate constant and equilibrium constant were calculated. The reaction ergodography was analyzed by means of intrinsic reaction coordinate (IRC) method. The vibrational analyses of H2NOH, H3NO, and the reaction coordinate have been made by the numerical differentiation method. The vibrational frequency correlation diagram along the IRC has been plotted and a vibrational excited state of OH bond is anticipated before the transition state.

引用

页码：231 / 233

页数：3