|
AM1 * is a semiempirical molecular orbital technique in computational chemistry. The method was developed by Timothy Clark and co-workers (in (Computer-Chemie-Centrum ), (Universität Erlangen-Nürnberg )) and published first in 2003.〔 〕〔 〕〔 〕 Indeed, AM1 * is an extension of AM1 〔 〕 molecular orbital theory and uses AM1 parameters and theory unchanged for the elements H, C, N, O and F. But, other elements have been parameterized using an additional set of d-orbitals in the basis set and with two-center core–core parameters, rather than the Gaussian functions used to modify the core–core potential in AM1. Additionally, for transition metal-hydrogen interactions, a distance dependent term is used to calculate core-core potentials rather than the constant term. AM1 * parameters are now available for H, C, N, O, F, Al, Si, P, S, Cl, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, Pd, Ag, I and Au. AM1 * is implemented in VAMP 10.0 〔Clark T, Alex A, Beck B, Chandrasekhar J, Gedeck P, Horn AHC, Hutter M, Martin B, Rauhut G, Sauer W, Schindler T, Steinke T (2005) Computer-Chemie-Centrum. Universität Erlangen-Nürnberg, Erlangen〕 and Materials Studio (Accelrys Software Inc.). ==References== 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「AM1*」の詳細全文を読む スポンサード リンク
|