AM1*parameters for bromine and iodine

被引：16

作者：

Kayi, Hakan ^{[1
]}

Clark, Timothy ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Comp Chem Centrum & Interdisciplinary Ctr Mol Mat, D-91052 Erlangen, Germany

来源：

JOURNAL OF MOLECULAR MODELING | 2009年 / 15卷 / 03期

关键词：

AM1*; Bromine parameters; Iodine parameters; Semiempirical MO-theory; EFFECTIVE CORE POTENTIALS; GAUSSIAN-BASIS SETS; MOLECULAR-ORBITAL METHODS; COUPLED-CLUSTER SINGLES; TRANSITION-METAL ATOMS; SEMIEMPIRICAL METHODS; ROW ATOMS; PARAMETERS; OPTIMIZATION; ELEMENTS;

D O I：

10.1007/s00894-008-0419-4

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Br and I. The basis sets for both halogens contain a set of d-orbitals as polarization functions. AM1* performs as well as other MNDO-like methods that use d-orbitals in the basis, and better than those that rely on an sp-basis. Thus, AM1* parameters are now available for H, C, N, O and F ( which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Br, Zr, Mo and I.

引用

页码：295 / 308

页数：14

共 34 条

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