Surface enhanced Raman scattering, natural bond orbitals and Mulliken atomic charge distribution in the normal modes of diethyldithiocarbamate cadmium (II) complex, [Cd(DDTC) 2 ][J] . C.A. Téllez Soto,A.C. Costa,O. Versiane,T. Lemma,N.C.F. Machado,M.A. Mondragón,A.A. Martin....
The comparison of the judgment of chemical bond strength by means of bond energy ( EAB ) and Mulliken's overlap population (MAB), has been discussed in this paper. 用键能E_(AB)和Mulliken布居对化学键强度的判别进行了分析比较。6) atomic net charge Mulliken成键布居 1. The atomic net char...
Atomic orbital populations and atomic charges from self-consistent field molecular orbital wavefunctions coefficients, are shown to avoid the two major deficiencies of the Mulliken population analysis, namely, orbital populations greater than two and less than ... KE Edgecombe,RJ Boyd - 《Journal of...
Wannier-type orbitals derived from Mulliken\"s population analysis I Mayer,G R?Ther,S Suhai 被引量: 0发表: 1998年 Wannier-type atomic functions and chemical bonding in crystals lower conduction bands of a crystal [Wannier-type atomic orbitals (WTAO)] are proposed to play a part of atom-...
Mulliken'schargepopulationSelf-adjointoperatorNon-orthogonalatomicbasisfunctionsAlthough Mulliken's charge population concept is widely used in literature, it suffers from the main conceptual disadvantage of not describing a probability distribution of the electron on the constituent atoms; small negative ...
The atomic net charges,Mulliken's overlap population and molecule frontier orbital energy were researched by the numbers. 计算得到原子净电荷分布、Mulliken成键布居和分子前沿轨道能量。补充资料:马利肯布居数分析 分子式:CAS号:性质:又称马利肯集居数分析。马利肯提出的布居数分析法,即将电子电荷分配给分子中各...