Recently a new molecule, cyanomethamine, has been detected towards Sagittarius B2（N） （Sgr B2（N））. Studying the formation mechanisms of complex interstellar molecules is difficult. Hence, a theoretical quantum ch...Recently a new molecule, cyanomethamine, has been detected towards Sagittarius B2（N） （Sgr B2（N））. Studying the formation mechanisms of complex interstellar molecules is difficult. Hence, a theoretical quantum chemical approach for analyzing the reaction mechanism describing the forma- tion of interstellar cyanomethamine through detected interstellar molecules and radicals （NCCN＋H） is discussed in the present work. Calculations are performed by using quantum chemical techniques, such as Density Functional Theory （DFT） and Mφ11er-Plesset perturbation （MP2） theory with a 6-311G（d,p） basis set, both in the gas phase and in icy grains. The proposed reaction path （NCCN＋H＋H） has exother- micity with no barrier which indicates the possibility of cyanomethamine formation in the interstellar medium.展开更多
基金the University Grant Commission(UGC)supported by a major research project+2 种基金supported by a UGC research awardISRO major research projectthe UGC BSR Meritorious Fellowship
文摘Recently a new molecule, cyanomethamine, has been detected towards Sagittarius B2（N） （Sgr B2（N））. Studying the formation mechanisms of complex interstellar molecules is difficult. Hence, a theoretical quantum chemical approach for analyzing the reaction mechanism describing the forma- tion of interstellar cyanomethamine through detected interstellar molecules and radicals （NCCN＋H） is discussed in the present work. Calculations are performed by using quantum chemical techniques, such as Density Functional Theory （DFT） and Mφ11er-Plesset perturbation （MP2） theory with a 6-311G（d,p） basis set, both in the gas phase and in icy grains. The proposed reaction path （NCCN＋H＋H） has exother- micity with no barrier which indicates the possibility of cyanomethamine formation in the interstellar medium.
