Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements.
J Mol Model
; 10(2): 155-64, 2004 Apr.
Article
en En
| MEDLINE
| ID: mdl-14997367
ABSTRACT
The NDDO semiempirical methods MNDO, AM1, and PM3 have been extended to all the remaining non-radioactive elements of the main group, excluding the noble gases. Most of the new elements are of Groups I and II. 44 sets of parameters are presented for the following methods and elements. MNDO Na, Mg, K, Ca, Ga, As, Se, Rb, Sr, In, Sb, Te, Cs, Ba, Tl, and Bi; AM1 Li, Be, Na, Mg, K, Ca, Ga, As, Se, Rb, Sr, In, Sn, Sb, Te, Cs, Ba, Tl, Pb, and Bi; PM3 B, Na, K, Ca, Rb, Sr, Cs, and Ba. Average errors are presented for heats of formation, molecular geometries, etc.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Química Inorgánica
/
Elementos Químicos
Tipo de estudio:
Evaluation_studies
Idioma:
En
Revista:
J Mol Model
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2004
Tipo del documento:
Article
País de afiliación:
Estados Unidos