✦ LIBER ✦

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

✍ Scribed by Gábor I. Csonka; Lajos Sztraka

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 532 KB
Volume: 233
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01504-o

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✦ Synopsis

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 Moller-Plesset and coupled cluster calculations. The DFF 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.

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