6533b7dbfe1ef96bd1270b6b
RESEARCH PRODUCT
On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration
Elena Sergeevna BekhterevaO.n. UlenikovOlga Vasilievna GromovaA.l. FomchenkoClaude Leroysubject
Materials science[ PHYS.QPHY ] Physics [physics]/Quantum Physics [quant-ph]Hydrogen sulfideFormaldehyde02 engineering and technology01 natural sciencessymbols.namesakechemistry.chemical_compound[PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph]0103 physical sciencesPhysics::Atomic and Molecular ClustersMoleculePhysics::Atomic PhysicsPhysical and Theoretical ChemistryPhysics::Chemical PhysicsSpectroscopyHamiltonian matrix010304 chemical physicsHydrogen sulfidePolyatomic ion021001 nanoscience & nanotechnologyAtomic and Molecular Physics and OpticschemistryForce constantsChemical physicsIntramolecular forcePotential energy surfacesymbolsAtomic physicsIntramolecular potential function0210 nano-technologyHamiltonian (quantum mechanics)description
International audience; We present here an approach for determining the Hamiltonian of polyatomic molecules that allows one to successfully solve the problem of potential energy surface (PES) determination via construction and diagonalization of a Hamiltonian matrix of large dimension. In the suggested approach, the Hamiltonian is very simple and can be used both for any "normal" polyatomic molecule and for any isotopic species of a molecule. Molecules with two to four equivalent X-Y bonds are considered, and for illustration of the efficiency of the suggested approach, numerical calculations are made for the three-atomic (hydrogen sulfide) and four-atomic (formaldehyde) molecules.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-06-01 |