A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10291461" target="_blank" >RIV/00216208:11320/14:10291461 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1063/1.4897634" target="_blank" >http://dx.doi.org/10.1063/1.4897634</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4897634" target="_blank" >10.1063/1.4897634</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential

Popis výsledku v původním jazyce

A new functional form of the explicitly correlated Gaussian-type functions (later called Gaussians or ECGs) for performing non-Born-Oppenheimer (BO) calculations of molecular systems with an arbitrary number of nuclei is presented. In these functions, the exponential part explicitly depends on all interparticle distances and the preexponential part depends only on the distances between the nuclei. The new Gaussians are called sin/cos-Gaussians and their preexponential part is a product of sin and/or cosfactors. The effectiveness of the new Gaussians in describing non-BO pure vibrational states is investigated by comparing them with r(m)-Gaussians containing preexponential multipliers in the form of non-negative powers of internuclear distances (the internuclear distance in the diatomic case). The testing is performed for a diatomic system with the nuclei interacting through a Morse potential. It shows that the new sin/cos-Gaussian basis set is capable of providing equally accurate res

Název v anglickém jazyce

A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential

Popis výsledku anglicky

A new functional form of the explicitly correlated Gaussian-type functions (later called Gaussians or ECGs) for performing non-Born-Oppenheimer (BO) calculations of molecular systems with an arbitrary number of nuclei is presented. In these functions, the exponential part explicitly depends on all interparticle distances and the preexponential part depends only on the distances between the nuclei. The new Gaussians are called sin/cos-Gaussians and their preexponential part is a product of sin and/or cosfactors. The effectiveness of the new Gaussians in describing non-BO pure vibrational states is investigated by comparing them with r(m)-Gaussians containing preexponential multipliers in the form of non-negative powers of internuclear distances (the internuclear distance in the diatomic case). The testing is performed for a diatomic system with the nuclei interacting through a Morse potential. It shows that the new sin/cos-Gaussian basis set is capable of providing equally accurate res

Druh

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

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

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

—

Svazek periodika

141

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

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Kód UT WoS článku

000344346000005

EID výsledku v databázi Scopus

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