On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)88-100
Number of pages13
JournalJournal of Molecular Spectroscopy
Volume255
Issue number2
DOIs
Publication statusPublished - 1 Jun 2009

Fingerprint

Hydrogen Sulfide
Potential energy surfaces
hydrogen sulfide
polyatomic molecules
formaldehyde
Formaldehyde
Hamiltonians
potential energy
Molecules
molecules

Keywords

  • Force constants
  • Hydrogen sulfide
  • Intramolecular potential function

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry

Cite this

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title = "On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration",
abstract = "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.",
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T1 - On the determination of the intramolecular potential energy surface of polyatomic molecules

T2 - Hydrogen sulfide and formaldehyde as an illustration

AU - Ulenikov, O. N.

AU - Bekhtereva, E. S.

AU - Leroy, C.

AU - Gromova, O. V.

AU - Fomchenko, Anna Leonidovna

PY - 2009/6/1

Y1 - 2009/6/1

N2 - 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.

AB - 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.

KW - Force constants

KW - Hydrogen sulfide

KW - Intramolecular potential function

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