The complex doublet potential surface of the NCO + HCNO reaction has been investigated at the QCISD(T)/6-311g(d,p)//UB3LYP/6-31G(d,p) level. We have found 29 isomers on the potential surface, which are connected by 38 transition states. The single-point energy calculations are performed at the high-level QCISD(T)/6-311G(d,p) for more accurate energy values. In various possible initial association ways, the end-N attack leading to HC2N2O2 a1 and a2 is the most favorable association way through a barrierless process. Through the thermodynamic and kinetic analyses, the product NO + CO + HCN should be the major product in both the low- and high-temperature conditions for its low-energy determination transition state. Our calculation is consistent with the available data in low-temperature condition and expected to be confirmed in the high-temperature condition.
This work deals with the fundamental problem of the behavior of the two-electron atom under intense laser fields. We present a broad scope of calculations and results and, we believe, the first ATI spectrum, in He and Mg atom, beyond the single active electron model in a fully time-dependent nonperturbative calculation. For He, we perform calculations both on a two-electron basis with configuration interaction where both electrons are allowed to be excited, and on a frozen core basis. The comparison is a direct measure of the effect of correlation under strong fields. The results for Mg shows that the method also opens a way to the study of atoms with much stronger electron correlation in intense laser fields.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.