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Bond functions for ab initio calculations on polyatomic molecules. Molecules containing C, N, O and H

par Neisius, Daniel ;Verhaegen, Georges
Référence Chemical physics letters, 78, 1, page (147-152)
Publication Publié, 1981-02

Article révisé par les pairs

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Résumé :

Parameters (exponent and position) have been optimized for bond functions and lone-pair functions to be added to basis sets 6-31G. Single average values are proposed for: C-H: N-H and O-H; C-C; C-N, C-O, N-N, N-O and O-O bonds; and all lone pairs on C, N and O. Test calculations favour this type of polarization function with respect to traditional d functions. © 1981.