A density functional study of the global potential energy surfaces of the [H,C,N,O] system in singlet and triplet states

1996 ◽  
Vol 105 (15) ◽  
pp. 6439-6454 ◽  
Author(s):  
A. M. Mebel ◽  
A. Luna ◽  
M. C. Lin ◽  
K. Morokuma
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Functional Study ◽  
Triplet States ◽  
Density Functional Study ◽  
Singlet And Triplet States ◽  
Energy Surfaces

scholarly journals Three states global fittings with improved long range: singlet and triplet states of H+3

2021 ◽  
Author(s):  
Alfredo Aguado ◽  
Octavio Roncero ◽  
Cristina Sanz-Sanz
Keyword(s):  
Potential Energy ◽  
Long Range ◽  
Potential Energy Surfaces ◽  
Triplet States ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Singlet And Triplet States ◽  
Lower Singlet ◽  
Energy Surfaces

Full dimensional analytical fits of the coupled potential energy surfaces for the three lower singlet and triplet adiabatic states of H+3 are developed, providing analytic derivatives and non-adiabatic coupling matrix elements.

Sign in / Sign up

Export Citation Format

Share Document