Reduced Radial Curves of Diatomic Molecules

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00577432" target="_blank" >RIV/61388963:_____/23:00577432 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jctc.3c00622" target="_blank" >https://doi.org/10.1021/acs.jctc.3c00622</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.3c00622" target="_blank" >10.1021/acs.jctc.3c00622</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Reduced Radial Curves of Diatomic Molecules

Popis výsledku v původním jazyce

The prospect of using the concept of a universal reduced potential energy curve (RPC) for a broader class of radial molecular functions is explored by performing appropriate model calculations for the electric dipole moment functions of the hydrogen halides HF, HCl, and HBr. The reduced radial functions of the model systems, constructed from their best available theoretical approximants, coincide so closely that they can be used as few-parameter universal representations of functions available in the literature. Given the mathematical nature of the problem addressed here, the results are not limited to the functions studied but can be applied equally well to all radial molecular functions that have similar shapes, such as electric quadrupole moment and dipole polarizability functions.

Název v anglickém jazyce

Reduced Radial Curves of Diatomic Molecules

Popis výsledku anglicky

The prospect of using the concept of a universal reduced potential energy curve (RPC) for a broader class of radial molecular functions is explored by performing appropriate model calculations for the electric dipole moment functions of the hydrogen halides HF, HCl, and HBr. The reduced radial functions of the model systems, constructed from their best available theoretical approximants, coincide so closely that they can be used as few-parameter universal representations of functions available in the literature. Given the mathematical nature of the problem addressed here, the results are not limited to the functions studied but can be applied equally well to all radial molecular functions that have similar shapes, such as electric quadrupole moment and dipole polarizability functions.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

1549-9626

Svazek periodika

19

Číslo periodika v rámci svazku

20

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

7324-7332

Kód UT WoS článku

001076254400001

EID výsledku v databázi Scopus

2-s2.0-85175355965