Wyniki wyszukiwania - BazTech

Ograniczanie wyników

1 Polish Journal of Chemistry

1 1998

Znaleziono wyników: 1

Liczba wyników na stronie

Wyniki wyszukiwania

Wyszukiwano:
w słowach kluczowych: local minimum

Sortuj według:

Ogranicz wyniki do:

The existence of two isomeric forms of monofluorinated hydrogen sulfide: a new theoretical rationale for experimentally observed infrared spectrum

Babinec P., Leszczyński J.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1630-1634

In order to explain the discrepancies between the matrix isolated IR spectra of the products of the H2S + F2 reaction and recent computational studies of this system, we have analyzed the potential energy surface of monofluorinated hydrogen sulfide using high level post-Hartree-Fock methods. The molecular geometric and harmonic vibrational frequencies were calculated at the DFT, MP2, and CCSD levels conjunction with the 6-311++G(d,p) basis set. Besides the already proposed HSF isomer which corresponds to the global energetic minimum, a local minimum corresponding to the HFS isomer as well as a transition state structure between these minima have been also characterized. The calculated vibrational frequencies fit well with the experimental IR spectra and also complement previous ab initio calculations on the HSF isomer.