Premium
Ab initio studies of the ground‐state potential energy surface of formamide
Author(s) -
Wright Gregory M.,
Simmonds Richard J.,
Parry David E.
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090604
Subject(s) - ab initio , planarity testing , basis set , potential energy surface , ground state , chemistry , ab initio quantum chemistry methods , potential energy , molecular physics , atomic physics , maxima and minima , molecule , computational chemistry , physics , density functional theory , crystallography , mathematics , mathematical analysis , organic chemistry
Ab 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 Møller‐Plesset perturbation theory consistently favor a single slightly nonplanar minimum energy geometry.