Structures and stability of isomers of [C,N,N,P] system

来源 :中国科学B辑(英文版) | 被引量 : 0次 | 上传用户:lifazhan197809
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
Nine isomers, twenty transition states, and some relative dissociation fragments of [C,N,N,P] system were located at the B3LYP/6-311G(d) and QCISD(t)/6-311+G(2df) (single-point) levels of theory, and the isomerization, structures, and stability of these obtained isomers were suggested. The results indicate that four nonlinear chainlike isomers NCNP, NCPN, CNPN, and CNNP with 2A′ electronic state are kinetically stable. Other isomers are kinetically unstable towards isomerization or dissociation because of the corresponding smaller reaction barriers. Furthermore, calculated vibrational frequencies, rotational constants, dipole moments, the first adiabatic ionization energies, and adiabatic electron affinities of the four isomers may provide some theoretical information that is helpful for identifying their existence in future laboratory and interstellar investigations. The results are also compared with [Si,N,N,P] system.
其他文献
Based on a stochastic mesoscopic model, the influence of internal noise on the oscillatory kinetics of the catalytic oxidation of CO on nm-sized palladium parti
The volatile and semi-volatile components in tobacco flavor additives were extracted by both simultaneous distillation extraction and solid-phase micro-extracti
110 atmospheric aerosol samples collected from November 1997 to October 1998 at two monitoring sites (Ming Tomb and Temple Heaven) in Beijing were analyzed for
The new orthogonal relationship is generalized for orthotropic elasticity of threedimensions. The thought of how dual vectors are constructed in a new orthogona
The study of constraints on the constitutive relationships of electromagnetic media is of great importance in the aspects of the medium characteristics analysis
Carbon fiber-reinforced SiC composites were prepared by precursor pyrolysis-hot pressing (PP-HP) and precursor impreg- nation-pyrolysis (PIP), respectively. The
Coke plant wastewater was treated by an anaerobic-aerobic (A/O) biofilm system. A lab-scale experiment, during which semi-soft media were packed in both the ana
There are different forms of the beds on the natural sandy coast, on which the propagation process of the wave is a typical nonlinear one. Based on this, the no
Temporal mode direction numerical simulation has been done for the transition of a supersonic boundary layer on a flat plate with Mach number 4.5. Analysis of t
A new file assignment strategy of parallel I/O, which is named heuristic file sorted assignment algorithm was proposed on cluster computing system. Based on the