Explicitly correlated ab initio potential energy surface and predicted rovibrational spectra for H2O–N2 and D2O–N2 complexes

2020 ◽  
Vol 153 (5) ◽  
pp. 054303
Author(s):  
Lu Wang ◽  
Xiao-Long Zhang ◽  
Yu Zhai ◽  
Marcel Nooijen ◽  
Hui Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Explicitly Correlated ◽  
Rovibrational Spectra

Explicitly correlated potential energy surface of the CO2–CO van der Waals dimer and applications

2019 ◽  
Vol 21 (28) ◽  
pp. 15871-15878 ◽  
Author(s):  
Ayda Badri ◽  
Leonid Shirkov ◽  
Nejm-Eddine Jaidane ◽  
Majdi Hochlaf
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Van Der Waals ◽  
Explicitly Correlated ◽  
Van Der Waals Dimer

Using ab initio methodology, we generated the 4D-PES of the CO2–CO complex for spectroscopic and dynamical computations.

Ab initio potential energy surface and rovibrational spectra of He–CO2

1998 ◽  
Vol 109 (23) ◽  
pp. 10284-10292 ◽  
Author(s):  
Guosen Yan ◽  
Minghui Yang ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Rovibrational Spectra
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