Department of Physical Sciences, Alabama State University, Montgomery, Alabama 36101, USA.
J Phys Chem A. 2010 Jan 21;114(2):1144-6. doi: 10.1021/jp909489r.
Molecules and ions consisting entirely or predominantly of nitrogen are of interest because of their energy release properties. Such molecules can decompose into N(2), a process that is very exothermic. Following a study predicting the stability properties of isomers of open-chain N(4)C(2), the current study involves calculations on a series of open-chain carbon-nitrogen molecules. Molecules with the general formulas N(x)C(2) are studied to determine their structure and bonding, as well as their energy release capabilities. Theoretical calculations are carried out on this series of molecules to determine geometries and heats of formation. The MP2 method is used for geometry optimizations and vibrational frequencies, with single energies calculated with coupled-cluster theory (CCSD(T)). Energetic and structural trends are calculated and discussed.
由于氮分子和离子具有释放能量的特性，因此它们引起了人们的关注。这些分子可以分解为 N(2)，这是一个非常放热的过程。在一项研究预测了开链 N(4)C(2)异构体的稳定性特性之后，目前的研究涉及对一系列开链碳氮分子的计算。研究了通式为 N(x)C(2)的分子，以确定它们的结构和键合以及它们的能量释放能力。对这一系列分子进行了理论计算，以确定它们的几何形状和生成热。该 MP2 方法用于几何优化和振动频率，用耦合簇理论 (CCSD(T)) 计算单能。计算并讨论了能量和结构趋势。
