Multicentered Valence Electron Effective Potentials for ground and excited electronic states

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F06%3A00022528" target="_blank" >RIV/60461373:22340/06:00022528 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Multicentered Valence Electron Effective Potentials for ground and excited electronic states

Popis výsledku v původním jazyce

We introduce a multicentered valence electron effective potential (MC-VEEP) description of functional groups which succeeds even in the context of excited electronic states. The MC-VEEP is formulated within the ansatz which is familiar for effective corepotentials in quantum chemistry, and so can be easily incorporated in any quantum chemical calculation. By demanding that both occupied and virtual orbitals are described correctly on the MC-VEEP, we are able to ensure correct behavior even when the MC-VEEP borders an electronically excited region. However, the present formulation does require that the electrons represented by the MC-VEEP are primarily spectators and not directly participating in the electronic excitation. We point out the importance of separating the electrostatic and exchange-repulsion components of the MC-VEEP in order that interactions between the effective potential and other nuclei can be modeled correctly. We present a MC-VEEP for methyl radical with one active

Název v anglickém jazyce

Multicentered Valence Electron Effective Potentials for ground and excited electronic states

Popis výsledku anglicky

We introduce a multicentered valence electron effective potential (MC-VEEP) description of functional groups which succeeds even in the context of excited electronic states. The MC-VEEP is formulated within the ansatz which is familiar for effective corepotentials in quantum chemistry, and so can be easily incorporated in any quantum chemical calculation. By demanding that both occupied and virtual orbitals are described correctly on the MC-VEEP, we are able to ensure correct behavior even when the MC-VEEP borders an electronically excited region. However, the present formulation does require that the electrons represented by the MC-VEEP are primarily spectators and not directly participating in the electronic excitation. We point out the importance of separating the electrostatic and exchange-repulsion components of the MC-VEEP in order that interactions between the effective potential and other nuclei can be modeled correctly. We present a MC-VEEP for methyl radical with one active

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2006

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

124

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

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Kód UT WoS článku

000235663300014

EID výsledku v databázi Scopus

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