Matrix isolation and theoretical studies of ONNO: Assignment of a new combination band and density functional calculations

被引：28

作者：

Canty, JF ^{[1
]}

Stone, EG ^{[1
]}

Bach, SBH ^{[1
]}

Ball, DW ^{[1
]}

机构：

[1] CLEVELAND STATE UNIV,DEPT CHEM,CLEVELAND,OH 44115

来源：

CHEMICAL PHYSICS | 1997年 / 216卷 / 1-2期

关键词：

D O I：

10.1016/S0301-0104(96)00371-0

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：

An investigation of the nitric oxide dimer was conducted utilizing the matrix isolation technique coupled with Fourier transform infrared spectroscopy, A previously unreported absorption in matrices at 3609 cm(-1) was observed and has been assigned to the NO dimer. This new absorption has been assigned as a combination band arising from the nu(1) and nu(5) stretches at 1866 cm(-1) and 1776 cm-(-1), respectively. Density functional theoretical (DFT) calculations were also performed to determine the optimized structures and relative energies of the cis- and the trans-ONNO. The potential energy surface for isomerization via N-N bond torsion was also calculated predicting barriers to isomerization of 30.8 and 8.0 kJ/mol.

引用

页码：81 / 89

页数：9

共 23 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].