On the relation between algebraic and configuration space calculations of molecular vibrations
نویسنده
چکیده
The relation between algebraic and traditional calculations of molecular vibrations is investigated. An explicit connection between interactions in configuration space and the corresponding algebraic interactions is established. PACS numbers: 03.65.Fd, 31.15.Ar, 33.15.Mt, 33.20.Tp
منابع مشابه
A pr 1 99 9 Fermi resonance - algebraic model for molecular vibrational spectra ∗
A Fermi resonance-algebraic model is proposed for molecular vibrations, where a U(2) algebra is used for describing the vibrations of each bond, and Fermi resonances between stretching and bending modes are taken into account. The model for a bent molecule XY2 and a molecule XY3 is successfully applied to fit the recently observed vibrational spectrum of the water molecule and arsine (AsH3), re...
متن کاملInvestigating Stability and Solubility Properties of Cyclophosphamide-Functionalized (8,0) and (4,4) CNT Complexes in Water: Computational Studies
Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...
متن کاملInvestigating Stability and Solubility Properties of Cyclophosphamide-Functionalized (8,0) and (4,4) CNT Complexes in Water: Computational Studies
Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...
متن کاملQuasi-Static Numerical Simulation of Missile Staging
In this study, the missile staging process by implementing a side-injected jet is simulated numerically. The problem is considered to be axisymmetric and the thin shear layer approximation of Navier-Stokes equations along with an algebraic turbulence model is used in a quasi-static form for the calculations. The free stream corresponds to a very high altitude flight condition with a Mach number...
متن کاملQuasi-Static Numerical Simulation of Missile Staging
In this study, the missile staging process by implementing a side-injected jet is simulated numerically. The problem is considered to be axisymmetric and the thin shear layer approximation of Navier-Stokes equations along with an algebraic turbulence model is used in a quasi-static form for the calculations. The free stream corresponds to a very high altitude flight condition with a Mach number...
متن کامل