Stewart James J P
Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs CO 80921, USA.
J Mol Model. 2004 Apr;10(2):155-64. doi: 10.1007/s00894-004-0183-z. Epub 2004 Mar 2.
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.
NDDO半经验方法MNDO、AM1和PM3已扩展到主族中除稀有气体外的所有其余非放射性元素。大多数新元素属于第I族和第II族。给出了针对以下方法和元素的44组参数。MNDO：钠、镁、钾、钙、镓、砷、硒、铷、锶、铟、锑、碲、铯、钡、铊和铋；AM1：锂、铍、钠、镁、钾、钙、镓、砷、硒、铷、锶、铟、锡、锑、碲、铯、钡、铊、铅和铋；PM3：硼、钠、钾、钙、铷、锶、铯和钡。给出了生成热、分子几何结构等的平均误差。
