Three-Parameter Electric Dipole Moment Function for the CO Molecule

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00586415" target="_blank" >RIV/61388963:_____/24:00586415 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jctc.4c00098" target="_blank" >https://doi.org/10.1021/acs.jctc.4c00098</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.4c00098" target="_blank" >10.1021/acs.jctc.4c00098</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Three-Parameter Electric Dipole Moment Function for the CO Molecule

Popis výsledku v původním jazyce

A global electric dipole moment function of the ground electronic state of carbon monoxide is constructed by morphing its best theoretical approximants from the literature to the best available experimental data within the framework of the reduced radial curve approach. The resulting functions coincide with their best many-parameter empirical counterparts so closely that they can be used as highly accurate three-parameter representations. Apparently, given the mathematical nature of the problem addressed, this approach can be applied equally well to all radial molecular functions that have similarly cumbersome shapes as the function probed. This means that the property characteristics of diatomic molecules can, in principle, be described with high precision even when as few as three pertinent experimental data points are accurately known. To date, no such functional approximants are available in the literature.

Název v anglickém jazyce

Three-Parameter Electric Dipole Moment Function for the CO Molecule

Popis výsledku anglicky

A global electric dipole moment function of the ground electronic state of carbon monoxide is constructed by morphing its best theoretical approximants from the literature to the best available experimental data within the framework of the reduced radial curve approach. The resulting functions coincide with their best many-parameter empirical counterparts so closely that they can be used as highly accurate three-parameter representations. Apparently, given the mathematical nature of the problem addressed, this approach can be applied equally well to all radial molecular functions that have similarly cumbersome shapes as the function probed. This means that the property characteristics of diatomic molecules can, in principle, be described with high precision even when as few as three pertinent experimental data points are accurately known. To date, no such functional approximants are available in the literature.

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

2024

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

20

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

4711-4717

Kód UT WoS článku

001229495600001

EID výsledku v databázi Scopus

2-s2.0-85193998853