A simple model for calculating atomic charges in molecules-Reference-Cited by-同舟云学术

A simple model for calculating atomic charges in molecules

Author:

Voityuk Alexander A.¹²³⁴⁵^ORCID,Stasyuk Anton J.⁴⁵³^ORCID,Vyboishchikov Sergei F.⁴⁵³⁶⁷^ORCID

Affiliation:

1. Institució Catalana de Recerca i Estudis Avançats (ICREA)

2. 08010 Barcelona

3. Spain

4. Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Carrer Maria Aurèlia Capmany

5. 17003 Girona

6. Peoples’ Friendship University of Russia (RUDN University)

7. 117198 Moscow

Abstract

An atomic-charge analysis scheme with two parameters per element is proposed. The scheme reproduces well the experimental dipole moments.

Funder

Generalitat de Catalunya

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference42 articles.

2. I. Mayer , Bond orders and energy components. Extracting chemical information from molecular wave functions , CRC Press , Boca Raton , 2017

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