On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration / O. N. Ulenikov [et al.]
Уровень набора: Journal of Molecular Spectroscopy, Scientific JournalЯзык: английский.Страна: .Резюме или реферат: 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..Примечания о наличии в документе библиографии/указателя: [References: p. 99-100 (69 tit.)].Аудитория: .Тематика: электронный ресурс | труды учёных ТПУ Ресурсы он-лайн:Щелкните здесь для доступа в онлайнTitle screen
[References: p. 99-100 (69 tit.)]
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.
Для данного заглавия нет комментариев.