Note: Second virial coefficient of the water-hydrogen complex from an explicitly correlated potential energy surface

2011 ◽  
Vol 135 (11) ◽  
pp. 116101 ◽  
Author(s):  
Yohann Scribano ◽  
Omololu Akin-Ojo ◽  
Alexandre Faure
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Virial Coefficient ◽  
Energy Surface ◽  
Second Virial Coefficient ◽  
Explicitly Correlated ◽  
Water Hydrogen

Ab initio potential energy surface and second virial coefficient for He–H2O complex

2002 ◽  
Vol 591 (1-3) ◽  
pp. 231-243 ◽  
Author(s):  
Konrad Patkowski ◽  
Tatiana Korona ◽  
Robert Moszynski ◽  
Bogumil Jeziorski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Virial Coefficient ◽  
Energy Surface ◽  
Second Virial Coefficient

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

scholarly journals Progress in calculating the potential energy surface of H 3 +

2012 ◽  
Vol 370 (1978) ◽  
pp. 5001-5013 ◽  
Author(s):  
Ludwik Adamowicz ◽  
Michele Pavanello
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Molecular Geometry ◽  
Computational Procedure ◽  
Energy Functional ◽  
Basis Functions ◽  
Vibrational States ◽  
Energy Gradient ◽  
Explicitly Correlated

The most accurate electronic structure calculations are performed using wave function expansions in terms of basis functions explicitly dependent on the inter-electron distances. In our recent work, we use such basis functions to calculate a highly accurate potential energy surface (PES) for the H ion. The functions are explicitly correlated Gaussians, which include inter-electron distances in the exponent. Key to obtaining the high accuracy in the calculations has been the use of the analytical energy gradient determined with respect to the Gaussian exponential parameters in the minimization of the Rayleigh–Ritz variational energy functional. The effective elimination of linear dependences between the basis functions and the automatic adjustment of the positions of the Gaussian centres to the changing molecular geometry of the system are the keys to the success of the computational procedure. After adiabatic and relativistic corrections are added to the PES and with an effective accounting of the non-adiabatic effects in the calculation of the rotational/vibrational states, the experimental H rovibrational spectrum is reproduced at the 0.1 cm −1 accuracy level up to 16 600 cm −1 above the ground state.

Sign in / Sign up

Export Citation Format

Share Document