Ground and Excited Electronic Structure Analysis of XM4 (X = N, P and M = Li, Na) and their Anions

2021 ◽  
Author(s):  
Isuru R Ariyarathna
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Structure Analysis ◽  
Electronic States ◽  
Coupled Cluster ◽  
Ab Initio Methods ◽  
Excited Electronic States ◽  
Electron Propagator ◽  
High Level

High-level coupled-cluster, electron propagator, and multi-reference ab initio methods are employed to study ground and excited electronic states of XM4 (X = N, P and M = Li, Na) series....

Structure and vibrations of the CF3NO molecule in the ground and lowest excited electronic states: A test of ab initio methods

2004 ◽  
Vol 100 (4) ◽  
pp. 509-518 ◽  
Author(s):  
Eugeniy K. Dolgov ◽  
Vadim A. Bataev ◽  
Vladimir I. Pupyshev ◽  
Igor A. Godunov
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Ab Initio Methods ◽  
Excited Electronic States

Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6

2019 ◽  
Vol 21 (13) ◽  
pp. 7090-7097 ◽  
Author(s):  
Nuno M. S. Almeida ◽  
Filip Pawłowski ◽  
Joseph Vincent Ortiz ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Electronic States ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Solvated Electron ◽  
Excited Electronic States

Ground and excited electronic states of V(NH3)0,±6 complexes, investigated with ab initio electronic structure theory, consist of a V(NH3)62+ core with up to three electrons distributed over its periphery.

Geometric and electronic structure analysis of calcium water complexes with one and two solvation shells

2020 ◽  
Vol 22 (39) ◽  
pp. 22426-22435 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Structure Analysis ◽  
Electronic States ◽  
Excited Electronic States ◽  
Valence Electrons ◽  
The Stability

The stability of calcium water complexes is investigated quantum mechanically. Ground and excited electronic states are studied for hexa-, octa-, and octakaideca-coordinated complexes, where calcium valence electrons move to outer diffuse orbitals.

AB-INITIO THEORETICAL APPROACHES TO THE STRUCTURAL, ELECTRONIC AND VIBRATIONAL PROPERTIES OF SMALL CLUSTERS AND FULLERENES: THE STATE OF THE ART

1993 ◽  
Vol 04 (02) ◽  
pp. 227-237
Author(s):  
WANDA ANDREONI
Keyword(s):  
Ab Initio ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
State Of The Art ◽  
Electronic States ◽  
Vibrational Properties ◽  
Ab Initio Methods ◽  
Excited Electronic States ◽  
Theoretical Approaches ◽  
Small Clusters

A brief report is presented of recent advances in the theoretical study of clusters and fullerenes with ab-initio methods. Selected calculations of structural properties, excited electronic states and vibrational spectra will be discussed. The purpose is to compare different methods and clarify their specific powers and weaknesses.

Dynamics and spectroscopy of CH2OO excited electronic states

2016 ◽  
Vol 18 (16) ◽  
pp. 10941-10946 ◽  
Author(s):  
Jaroslaw Kalinowski ◽  
Elizabeth S. Foreman ◽  
Kara M. Kapnas ◽  
Craig Murray ◽  
Markku Räsänen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electronic Excitation ◽  
Electronic States ◽  
Excited Electronic States ◽  
High Level

Ab initio molecular dynamics with a high level of theory is used to explore the fate of a Criegee intermediate after an initial electronic excitation. Results are confronted with experiments.

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

2020 ◽  
Vol 22 (28) ◽  
pp. 16072-16079 ◽  
Author(s):  
Isuru R. Ariyarathna ◽  
Nuno M. S. Almeida ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Electronic States ◽  
Reaction With Water ◽  
High Level

High-level quantum chemical calculations reveal the electronic structure of low-lying electronic states of RuO0,±, and that the anion can activate the OH bond of water more readily.

Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,−

2018 ◽  
Vol 20 (21) ◽  
pp. 14578-14586 ◽  
Author(s):  
Nuno M. S. Almeida ◽  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Photoelectron Spectrum ◽  
Electronic States ◽  
Reference Configuration ◽  
Coupled Cluster ◽  
Excited Electronic States ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

Multi-reference configuration interaction and coupled cluster calculations were carried out for the ground and several low-lying excited electronic states for PdO, PdO+, and PdO−. The photoelectron spectrum peaks of PdO were assigned.

Sign in / Sign up

Export Citation Format

Share Document