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

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

Bibliographic Details
Parent link:Journal of Molecular Spectroscopy: Scientific Journal
Vol. 255, iss. 2.— 2009.— [P. 88–100]
Other Authors: Ulenekov (Ulenikov) O. N. Oleg Nikolaevich, Bekhtereva E. S. Elena Sergeevna, Leroy K. A. Klod (Claude) Andre, Gromova O. V. Olga Vasilievna, Fomchenko A. L. Anna Leonidovna
Summary:Title screen
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.
Режим доступа: по договору с организацией-держателем ресурса
Published: 2009
Subjects:
электронный ресурс
труды учёных ТПУ
Online Access:http://dx.doi.org/10.1016/j.jms.2009.02.016
Format: Electronic Book Chapter
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=640780

Similar Items

Similar Items