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 language | English |
|---|---|
| Pages (from-to) | 88-100 |
| Number of pages | 13 |
| Journal | Journal of Molecular Spectroscopy |
| Volume | 255 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 1 Jun 2009 |
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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
On the determination of the intramolecular potential energy surface of polyatomic molecules : Hydrogen sulfide and formaldehyde as an illustration. / Ulenikov, O. N.; Bekhtereva, E. S.; Leroy, C.; Gromova, O. V.; Fomchenko, Anna Leonidovna.
In: Journal of Molecular Spectroscopy, Vol. 255, No. 2, 01.06.2009, p. 88-100.Research output: Contribution to journal › Article
}
TY - JOUR
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
UR - http://www.scopus.com/inward/record.url?scp=67349145949&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=67349145949&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2009.02.016
DO - 10.1016/j.jms.2009.02.016
M3 - Article
VL - 255
SP - 88
EP - 100
JO - Journal of Molecular Spectroscopy
JF - Journal of Molecular Spectroscopy
SN - 0022-2852
IS - 2
ER -