Theoretical study on ground and low-lying excited electronic states of BrCl: Ab initio MRCI(SD)+Q calculations

2007 ◽  
Vol 806 (1-3) ◽  
pp. 187-195 ◽  
Author(s):  
Mingwei Wang ◽  
Bingwu Wang ◽  
Zhida Chen
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Electronic States ◽  
Excited Electronic States

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.

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

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

scholarly journals Ab initio Gibbs ensemble Monte Carlo simulations of the liquid–vapor equilibrium and the critical point of sodium

2021 ◽  
Vol 23 (1) ◽  
pp. 311-319
Author(s):  
Zhi Li ◽  
Christophe Winisdoerffer ◽  
François Soubiran ◽  
Razvan Caracas
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Electronic States ◽  
Gibbs Ensemble ◽  
Metallic System ◽  
Excited Electronic States ◽  
Ensemble Monte Carlo ◽  
Vapor Equilibrium ◽  
Gibbs Ensemble Monte Carlo

We extend the application of the ab initio Gibbs ensemble method to the metallic system by including the contribution of excited electronic states.

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