Investigating Istvan Mayer's improved definitions of bond orders and free valence for correlated singlet-state wave functions.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F22%3A00555098" target="_blank" >RIV/67985858:_____/22:00555098 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0330777" target="_blank" >http://hdl.handle.net/11104/0330777</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/qua.26612" target="_blank" >10.1002/qua.26612</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Investigating Istvan Mayer's improved definitions of bond orders and free valence for correlated singlet-state wave functions.

Popis výsledku v původním jazyce

Chosen from Istvan Mayer's very impressive canon of important work on bond orders and related quantities, we explore a paper from 2012 which introduced a pseudo spin density matrix for correlated singlet-state wave functions, leading to improved definitions of bond orders and free valence. Examining such improved bond orders for the singlet ground states of H-2, N-2 and CH+ we find that all of them exhibit sensible geometry dependences. Mayer's free valence index works well for H-2 and N-2, the asymptotic behavior for CH+ turns out to be slightly more complicated but can easily be explained. Using B2H6 to examine three-center bonding, a simple generalization of Mayer's approach produces numerical results close to those based on the pseudo spin density matrix. As expected, the various correction terms remain small, albeit some of them are larger for the multicenter indices of ground and excited singlet states of benzene, S2N2 and square (D-4h) cyclobutadiene.

Název v anglickém jazyce

Investigating Istvan Mayer's improved definitions of bond orders and free valence for correlated singlet-state wave functions.

Popis výsledku anglicky

Chosen from Istvan Mayer's very impressive canon of important work on bond orders and related quantities, we explore a paper from 2012 which introduced a pseudo spin density matrix for correlated singlet-state wave functions, leading to improved definitions of bond orders and free valence. Examining such improved bond orders for the singlet ground states of H-2, N-2 and CH+ we find that all of them exhibit sensible geometry dependences. Mayer's free valence index works well for H-2 and N-2, the asymptotic behavior for CH+ turns out to be slightly more complicated but can easily be explained. Using B2H6 to examine three-center bonding, a simple generalization of Mayer's approach produces numerical results close to those based on the pseudo spin density matrix. As expected, the various correction terms remain small, albeit some of them are larger for the multicenter indices of ground and excited singlet states of benzene, S2N2 and square (D-4h) cyclobutadiene.

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

2022

Kód důvěrnosti údajů

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

Název periodika

International Journal of Quantum Chemistry

ISSN

0020-7608

e-ISSN

1097-461X

Svazek periodika

122

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

e26612

Kód UT WoS článku

000612898200001

EID výsledku v databázi Scopus

2-s2.0-85099908711