Figure 1 - uploaded by Hua-Jun Fan
Content may be subject to copyright.
The molecular orbital diagram of an octahedral ML 6 model
Source publication
This study investigates the importance of the p-function used in the computational modeling. The geometric changes of ReH7(PMe3)2 system is used as the model compound. 6-31G, 6-311G and 6- 311++G basis sets were used for all elements except Re, which used Christiansen et. al. basis set. Upon removing the p-function on metal, we noticed the geometri...
Context in source publication
Context 1
... electroneutrality principle [Pauling, 1960], Dewar bonding model [Mingos, 2001] and symmetry based molecular orbital analysis [Orgel, 1962] were developed to explain and formulate the bonding structure between the metal and ligands. To illustrate this 18- electron rule, the molecular orbital diagram of an octahedral ML6 model is shown in Figure 1. ...
Similar publications
In this paper, we develop a novel computation model of Intuitionistic Fuzzy Values with the usage of fuzzy negations and Archimedean copulas. This novel computation model’s structure is based on the extension of the existing operations of intuitionistic fuzzy values with some classes of fuzzy negations. Many properties of the proposed operations ar...
