Density functional and post Hartree-Fock equilibrium geometries, potential energy surface and vibrational frequencies for methylamine

G. Csonka, Lajos Sztraka

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The equilibrium structure, the potential energy surface and the infrared harmonic frequencies are determined by using two generalized gradient approximation density functional methods for methylamine. The results are compared to those of a second-order Møller-Plesset and coupled cluster calculations. The DFT methods predict correctly the equilibrium geometry, the inversion energy barrier and the infrared spectra. The B-P86 method show better agreement with the experiment than the MP2 or CCD methods.

Original languageEnglish
Pages (from-to)611-618
Number of pages8
JournalChemical Physics Letters
Volume233
Issue number5-6
DOIs
Publication statusPublished - Feb 24 1995

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Potential energy surfaces
Vibrational spectra
potential energy
Infrared radiation
Geometry
Energy barriers
geometry
Charge coupled devices
Discrete Fourier transforms
charge coupled devices
infrared spectra
inversions
harmonics
gradients
approximation
Experiments
methylamine
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Density functional and post Hartree-Fock equilibrium geometries, potential energy surface and vibrational frequencies for methylamine. / Csonka, G.; Sztraka, Lajos.

In: Chemical Physics Letters, Vol. 233, No. 5-6, 24.02.1995, p. 611-618.

Research output: Contribution to journalArticle

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