Mulliken Charge Characteristics of Titanocene Dicarboranyl: Specifics of the Use of Polarization and Diffuse Wave Functions

被引：1

作者：

Loukova, G. V. ^{[1
]}

Milov, A. A. ^{[2
]}

机构：

[1] Russian Acad Sci, Fed Res Ctr Problems Chem Phys & Med Chem, Chernogolovka 142432, Moscow Oblast, Russia

[2] Russian Acad Sci, Southern Sci Ctr, Rostov Na Donu 344006, Russia

来源：

HIGH ENERGY CHEMISTRY | 2024年 / 58卷 / 06期

关键词：

titanocene; carboranyl; Mulliken population analysis; atomic charge; ligand-to-metal charge transfer; density functional theory; Hartree-Fock method; TRANSFER EXCITED-STATES; COMPLEXES;

D O I：

10.1134/S0018143924700607

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A systematic analysis of the orbital populations of a structurally complex organometallic complex has been carried out in the Mulliken approximation using more than a hundred popular computing methods with basis sets extended with polarization and diffuse wave functions that are traditionally used to describe electronically-excited states and coordinative interactions. A conclusion is drawn on the limitations of the classical Mulliken approach.

引用

页码：608 / 614

页数：7

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