The integrated crystal orbital bond index (ICOBI)41—a direct measure of the bond order—was computed between 20 and 200 GPa (Fig.4 a), for both intramolecular and intermolecular nitrogen contacts. Interestingly, the intramolecular ICOBI decreases almost linearly with pressure, beginning at 20...
Ab initio molecular orbital study of potential energy surface for the NH+NO2 reaction The reaction of NH with NO2, which can produce N2O+OH and HNO+NO by two distinct reaction paths, has been studied byabinitiomolecular orbital calculations... AM Mebel,K Morokuma,MC Lin - 《Journal of Ch...
This clearly suggests that a stable NAr+ molecular ion could be formed. Fig. 4: Schematic diagram of heavy ion transfer process through tunneling. The PECs of N22+(X1Σg+)Ar with/without the presence of neutral Ar along RN–N (upper horizontal axis) and N+–NAr+ along RN–NAr (...
Phase diagram, crystal growth, and band structure of InxGa1−xAs. J. Phys. Chem. Solids 1972, 33, 409–415. [Google Scholar] [CrossRef] Zeitz, S.; Antoniuk, H.; Hlukhyy, V.; Fässler, T.F. Electronic Structure Analysis of the A10Tt2P6 System (A=Li-Cs; Tt=Si, Ge, Sn) ...