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

Keywords

  • Force constants
  • Hydrogen sulfide
  • Intramolecular potential function

ASJC Scopus subject areas

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

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