作者: D. J. DeFrees , J. S. Binkley , M. J. Frisch , A. D. McLean
DOI: 10.1063/1.451683
关键词:
摘要: Ab initio molecular orbital theory is used to examine the singlet and triplet potential energy surfaces for CH2N+ system. The results confirm those of earlier studies which suggested that H2NC+ isomer could be formed via corresponding isomer. Also, it shown reaction HCN++H2 might lead this metastable without invoking species. best test hypothesis molecule can by gas phase, ion reactions may an important precursor in interstellar synthesis HCN HNC search space. To end, theoretical predictions are made its rotational frequencies vibrational intensities serve as a guide laboratory spectroscopists radioastronomers.