Three states global fittings with improved long range: singlet and triplet states of H+3-Reference-Cited by-同舟云学术

Three states global fittings with improved long range: singlet and triplet states of H+3

Published:2021 Issue:13 Volume:23 Page:7735-7747
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Aguado Alfredo¹²³⁴⁵^ORCID,Roncero Octavio⁶⁷⁸⁹¹⁰^ORCID,Sanz-Sanz Cristina²³⁴⁵¹⁰^ORCID

Affiliation:

1. Unidad Asociada UAM-CSIC

2. Departamento de Química Física Aplicada

3. Módulo 14

4. Universidad Autónoma de Madrid

5. 28049 Madrid

6. Instituto de Física Fundamental

7. CSIC

8. C/Serrano, 123

9. 28006 Madrid

10. Spain

Abstract

Full dimensional analytical fits of the coupled potential energy surfaces for the three lower singlet and triplet adiabatic states of H+3 are developed, providing analytic derivatives and non-adiabatic coupling matrix elements.

Funder

Ministerio de Ciencia e Innovación

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP04100A

Reference44 articles.

1. A Conversation with Miriam Diamond

2. Laboratory spectroscopy of H 3 +

3. New more accurate calculations of the ground state potential energy surface of H3+

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