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Energy decomposition analysis along the reaction coordinate. Theory and example: F− + HF → [FHF]−

✍ Scribed by Hideaki Umeyama; Kazuo Kitaura; Keiji Morokuma

Book ID: 103012043
Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 524 KB
Volume: 36
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)85674-0

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✦ Synopsis

Bzscd on Morokumn et A's energy decomposition scheme applied to molecular complexes. methods of endrgy deiomposition are proposed for interactions involving change:ej of intr~molecu~r coordinates, A method is proposed which decor poses the ener,qv into ;tn intrnmotecular term md intermolecular components (electrostatic, exchange, polarization, char@ transfer arid coupling) aIonS the renction coordinate connecting reactants to the transition state or products. The methods arc then applied to 3 simple reaction FH + F--c [ FHF]-.

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