THEORETICAL-STUDIES OF THE M-CO BOND LENGTHS AND 1ST DISSOCIATION-ENERGIES OF THE TRANSITION-METAL HEXACARBONYLS CR(CO)(6), MO(CO)(6) AND W(CO)(6)

被引：42

作者：

EHLERS, AW ^{[1
]}

FRENKING, G ^{[1
]}

机构：

[1] PHILIPPS UNIV MARBURG, FACHBEREICH CHEM, HANS MEERWEIN STR, D-35043 MARBURG, GERMANY

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1993年 / 22期

关键词：

D O I：

10.1039/c39930001709

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantum mechanical ab initio calculations at the CCSD(T) level of theory using MP2 optimized geometries and effective core potentials for the metals predict M-CO bond lengths and first dissociation energies which are in excellent agreement with experimental results obtained from gas phase experiments for MO(CO)6 and W(CO)6.

引用

页码：1709 / 1711

页数：3

共 38 条

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