ORAL

SESSION: AdvancedMaterialsMonAM-R8	Marquis International Symposium on New and Advanced Materials and Technologies for Energy, Environment and Sustainable Development(3rd Intl Symp. on New and Advanced Materials and Technologies for Energy, Environment and Sustainable Development)
Mon Oct, 23 2017	Room: Maria Luisa & Maria Fernanda
Session Chairs: Sandeep Thakare; Parvez Alam; Session Monitor: TBA

11:30: [AdvancedMaterialsMonAM02]
An Insight into the Driving Force of the σ Bond Cleavage on the Ge=O Bond of Germanone by the Combination of the Quantum Mechanical and Molecular Dynamics Methods
Toshiaki Matsubara¹ ; ¹Kanagawa University, Hiratsuka, Japan;
Paper Id: 222 [Abstract]

The driving force of the σ bond cleavage on the Ge=O bond of germanone is examined by means of a quantum mechanics and molecular dynamics hybrid method. In the case of H2O, the H2O at first coordinates to the Ge before the O-H σ bond cleavage. This coordination induces a heterolytic O-H σ bond cleavage. The kinetic energy significantly concentrates on the coordinated H2O oxygen so that the coordinate bond strongly oscillates. This oscillation further enlarges just before the O-H σ bond cleavage and the kinetic energy of this oscillation would be transmitted to the normal mode of the O-H bond breaking. The coordination and the vibration of the H2O oxygen were thought to be important driving forces of the O-H σ bond cleavage.