A fast ab initio model for the calculation of excited electronic states of atoms and molecules in a weakly polarizable environment. I. Theory

2000 ◽  
Vol 112 (3) ◽  
pp. 1373-1382 ◽  
Author(s):  
Christian F. Kunz ◽  
Bernd A. Hess
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Excited Electronic States ◽  
Atoms And Molecules

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.

Ab Initio MO Analysis of the Excited Electronic States of High-Spin Quintet 2-Methylphenylene-1,3-dinitrene

2006 ◽  
Vol 45 (14) ◽  
pp. 2257-2260 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Takeji Takui
Keyword(s):  
Ab Initio ◽  
High Spin ◽  
Electronic States ◽  
Excited Electronic States ◽  
Ab Initio Mo

Two-Dimensional H2O−Cl2and H2O−Br2Potential Surfaces:  An Ab Initio Study of Ground and Valence Excited Electronic States

2008 ◽  
Vol 112 (1) ◽  
pp. 89-96 ◽  
Author(s):  
Ramón Hernández-Lamoneda ◽  
Victor Hugo Uc Rosas ◽  
Margarita I. Bernal Uruchurtu ◽  
Nadine Halberstadt ◽  
Kenneth C. Janda
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Excited Electronic States
Sign in / Sign up

Export Citation Format

Share Document