Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses

2002 ◽  
Vol 116 (2) ◽  
pp. 690-701 ◽  
Author(s):  
Gregory S. Tschumper ◽  
Matthew L. Leininger ◽  
Brian C. Hoffman ◽  
Edward F. Valeev ◽  
Henry F. Schaefer ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Focal Point ◽  
Water Dimer ◽  
Explicitly Correlated

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.

Spectroscopic determination of the water dimer intermolecular potential-energy surface

2002 ◽  
Vol 116 (23) ◽  
pp. 10148-10163 ◽  
Author(s):  
N. Goldman ◽  
R. S. Fellers ◽  
M. G. Brown ◽  
L. B. Braly ◽  
C. J. Keoshian ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Water Dimer ◽  
Spectroscopic Determination ◽  
Intermolecular Potential

A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O

2017 ◽  
Vol 19 (15) ◽  
pp. 9770-9777 ◽  
Author(s):  
Junxiang Zuo ◽  
Bin Zhao ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Invariant Polynomial ◽  
Coupled Cluster Method ◽  
Polynomial Neural Network ◽  
Explicitly Correlated

A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH2O system is developed by using the permutation invariant polynomial-neural network (PIP-NN) method to fit 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b).

Potential energy surface for dispersion interaction in water dimer and hydrogen fluoride dimer

1990 ◽  
Vol 94 (5) ◽  
pp. 1781-1788 ◽  
Author(s):  
Malgorzata M. Szczesniak ◽  
Robert J. Brenstein ◽  
Slawomir M. Cybulski ◽  
Steve. Scheiner
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Hydrogen Fluoride ◽  
Energy Surface ◽  
Water Dimer ◽  
Dispersion Interaction

Explicitly correlated potential energy surface of the CH3Cl–He van der Waals complex and applications

2021 ◽  
Vol 154 (9) ◽  
pp. 094304
Author(s):  
A. Ben Krid ◽  
Y. Ajili ◽  
D. Ben Abdallah ◽  
M. Dhib ◽  
H. Aroui ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Van Der Waals ◽  
Van Der Waals Complex ◽  
Explicitly Correlated
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