Threshold photoionization study of Fe(CO)(5) versus ab initio calculations

被引：20

作者：

Angeli, C

Berthier, G

Rolando, C

Sablier, M

Alcaraz, C

Dutuit, O

机构：

[1] ECOLE NORMALE SUPER, DEPT PHYS, LAB ETUD THEOR MILIEUX EXTREMES, F-75231 PARIS 05, FRANCE

[2] ECOLE NORMALE SUPER, URA 1679 CNRS, DEPT CHIM, PROC ACTIVAT MOL, F-75231 PARIS 05, FRANCE

[3] CTR UNIV ORSAY, MEN, CEA, UMR CNRS, LURE, F-91405 ORSAY, FRANCE

[4] CTR UNIV ORSAY, URA 75 CNRS, LPCR, F-91405 ORSAY, FRANCE

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 42期

关键词：

D O I：

10.1021/jp971534y

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：

The threshold photoelectron spectrum (TPES) of iron pentacarbonyl Fe(CO)(5), is obtained over an energy range 5-35 eV using a synchrotron radiation source. Ab initio calculations at a level of theory more refined than Koopmans' theorem yield ionization potentials in better agreement with experiment and allow the assignment of the origin of most of the observed bands in the TPES on the basis of a decomposition in (quasi) local contributions. From the measured appearance threshold of FeC+ the bond energy D-0(Fe+-C) = 84.2 +/- 4.1 kcal/mol is obtained, and the enthalpy Delta H-f(Fe+-C) = 366.0 +/- 6.0 kcal/mol is derived.

引用

页码：7907 / 7913

页数：7

共 64 条

[1] A GAS PHASE ELECTRON DIFFRACTION INVESTIGATION OF IRON PENTACARBONYL [J].