✦ LIBER ✦

Ab initio studies of the ground-state potential energy surface of formamide

✍ Scribed by Gregory M. Wright; Richard J. Simmonds; David E. Parry

Publisher: John Wiley and Sons
Year: 1988
Tongue: English
Weight: 399 KB
Volume: 9
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540090604

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✦ Synopsis

A b initio calculations employing a standard double-zeta basis set augmented with various polarization functions have been used to investigate the lowest energy region of the ground-state potential energy surface of the formamide molecule. Hartree-Fock calculations with only d polarization functions on the nonhydrogen atoms located two stable minima, that with geometry distorted from planarity having slightly lower energy; only one stable minimum with planar structure is found when p polarization functions on the hydrogens are included. In contrast, optimizations, which account approximately for the correlation energy using second-order Mgller-Plesset perturbation theory consistently favor a single slightly nonplanar minimum energy geometry.

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