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.

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

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....

scholarly journals Ab Initio Study of Ground-state CS Photodissociation via Highly Excited Electronic States

2019 ◽  
Vol 882 (2) ◽  
pp. 86 ◽  
Author(s):  
Zhongxing Xu ◽  
Nan Luo ◽  
S. R. Federman ◽  
William M. Jackson ◽  
Cheuk-Yiu Ng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Electronic States ◽  
Ab Initio Study ◽  
Excited Electronic States
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