𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A Nonparametrized ab initio Determination of the Heat of Formation of Hydroxylamine, NH2OH

✍ Scribed by David Feller; David A. Dixon

Publisher
John Wiley and Sons
Year
2004
Weight
55 KB
Volume
35
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

For Abstract see ChemInform Abstract in Full Text.

πŸ“œ SIMILAR VOLUMES

An ab initio study of the structure, dis
An ab initio study of the structure, dissociation energy, and heat of formation of Na2S
✍ Yongfang Zhao; Tingkun Gu; Soufu Pan; Jing Sun πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 148 KB πŸ‘ 1 views

The equilibrium geometries and fundamental frequencies of Na S are calculated at HF, 2 Ε½ . Ε½ . Ε½ . MP2 FC, FU , and MP3 with the 6-31G d basis set and at HF and MP2 FC, FU with the Ε½ . Ε½ . Ε½ . 6-31G d basis set, respectively. The total energy at MP2 FU r6-31G d -optimized Ε½ . Ε½ . Ε½ . geometry is com

Ab initio studies of a proposed mechanis
Ab initio studies of a proposed mechanism for N-Nitrosamine formation
✍ L. Herzig; A. M. Sapse; G. Snyder πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 354 KB

The geometry of a proposed intermediate (a-dialkylamino nitrite ester) of N-nitrosamine synthesis from nitrites is studied by ab initio SCF methods. The energy of a zwitterion is calculated and found to be high.

Thermodynamic and Ab Initio Analysis of
Thermodynamic and Ab Initio Analysis of the Controversial Enthalpy of Formation of Formaldehyde
✍ Gabriel da Silva; Joseph W. Bozzelli; Nadia Sebbar; Henning Bockhorn πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 128 KB πŸ‘ 1 views

## Abstract There are two values, βˆ’26.0 and βˆ’27.7 kcal mol^βˆ’1^, that are routinely reported in literature evaluations for the standard enthalpy of formation, Ξ”~f~__H__Β°~298~, of formaldehyde (CH~2~ο£ΎO), where error limits are less than the difference in values. In this study, we summarize the report

Ab initio study of the formation of C3H3
Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene
✍ LοΏ½pez, RamοΏ½n; Sordo, JosοΏ½ A.; Sordo, TomοΏ½s L.; von RaguοΏ½ Schleyer, Paul πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 366 KB πŸ‘ 2 views

Ab initio molecular orbital theory has been used to study the mechanism of the formation of C,H, ' from the reaction of CH,+ with acetylene. The highest level geometry optimizations and frequencies were computed at MP2-FC/6-31G\* \* ; single point energies of all the critical structures were compute