碳化铁阳离子FeC⁺电子结构的第一性原理研究

First principles investigation of the electronic structure of the iron carbide cation, FeC+.

作者信息

Tzeli Demeter, Mavridis Aristides

机构信息

Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, P.O. Box 64 004, 157 10 Zografou, Athens, Greece.

出版信息

J Phys Chem A. 2005 Oct 20;109(41):9249-58. doi: 10.1021/jp040765j.

DOI:10.1021/jp040765j

PMID:16833265

Abstract

We have studied 40 states of the diatomic iron carbide cation FeC(+) by multireference methods coupled with relatively large basis sets. For most of the states, we have constructed complete potential energy curves, reporting dissociation energies, usual spectroscopic parameters, and bonding mechanisms for the lowest of the studied states. The ground state is of (2)Delta symmetry, with the first excited state (a(4)Sigma(-)) lying 18 kcal/mol higher. The X(2)Delta state displays a triple-bond character, with an estimated D(0) value of 104 kcal/mol with respect to the adiabatic products or 87 kcal/mol with respect to the ground-state fragments.

摘要

我们采用多参考方法结合相对较大的基组研究了双原子碳化铁阳离子FeC(+)的40个态。对于大多数态，我们构建了完整的势能曲线，报告了离解能、常见的光谱参数以及所研究最低态的成键机制。基态具有(2)Δ对称性，第一激发态(a(4)Σ⁻)比基态高18千卡/摩尔。X(2)Δ态呈现三键特征，相对于绝热产物，估计的D(0)值为104千卡/摩尔，相对于基态碎片为87千卡/摩尔。