<i>Ab initio</i> electronic structure analysis of ground and excited states of HfN<sup>0,+</sup>-Reference-Cited by-同舟云学术

Ab initio electronic structure analysis of ground and excited states of HfN^0,+

Published:2024 Issue:31 Volume:26 Page:21099-21109
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ariyarathna Isuru R.¹^ORCID

Affiliation:

1. Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA

Abstract

Full potential energy curves, energetics, and spectroscopic constants of several low-lying electronic states of HfN and HfN+ are calculated and reported using multireference and coupled cluster theories.

Funder

Los Alamos National Laboratory

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP01847H

Reference52 articles.

1. Electronic Structure of Diatomic Molecules Composed of a First-Row Transition Metal and Main-Group Element (H−F)

2. Electronic structure of the dicationic first row transition metal oxides

3. Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activation

4. O–H and C–H Bond Activations of Water and Methane by RuO2+ and (NH3)RuO2+: Ground and Excited States

5. Ab initio investigation of the ground and excited states of RuO+,0,− and their reaction with water

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