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Modeling Transition Metal Reactions with Range-Separated Functionals
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DOI：10.1021/ct301112m.png)
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摘要
En 中文
The performance of range separated functionals for the calculation of reaction profiles of organometallic compounds is considered. Sets of high-level computational results are used as reference data for the most part The benchmark data include a number of reactions involving small molecules reacting with the Pd atom, PdCl-, PdCl2, and a Ni atom, the reaction of a model Grubbs catalyst, and the ligand binding in a real Grubbs catalyst. Range-separated functionals are found to improve upon most standard local functionals especially if an optimized range-separation parameter is used They do not represent an improvement upon the better-performed global hybrid functionals or a local functional that includes a larger number of adjustable parameters. Some unusual results for molecule-molecule interaction energies are observed and explained by a detailed analysis of the contributions to the bonding energies. The influence of range separation on the barriers and reaction energies is also investigated.
Keyword:
AB-INITIO BENCHMARK
GENERALIZED-GRADIENT-APPROXIMATION
DER-WAALS INTERACTIONS
OXIDATIVE ADDITION
DENSITY FUNCTIONALS
HARTREE-FOCK
CORRELATION-ENERGY
NONCOVALENT INTERACTIONS
M06 SUITE
EXCHANGE
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
机构
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