A first-principles potential energy surface and vibrational states for hydrogen on Cu(100)

2004 ◽  
Vol 121 (15) ◽  
pp. 7434-7439 ◽  
Author(s):  
Wenzhen Lai ◽  
Daiqian Xie ◽  
Jinlong Yang ◽  
Dong Hui Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
First Principles ◽  
Energy Surface ◽  
Vibrational States

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.

scholarly journals Computational study of the rovibrational spectrum of H2O-HF

2021 ◽  
Author(s):  
Dominika VIGLASKA ◽  
Xiao-Gang Wang ◽  
Tucker CARRINGTON ◽  
David Tew
Keyword(s):  
Experimental Data ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Computational Study ◽  
Energy Levels ◽  
Dissociation Limit ◽  
Lanczos Algorithm ◽  
Vibrational States

In this paper we report rovibrational energy levels, transition frequencies, and intensities computed for H2O-HF using a new ab initio potential energy surface and compare with available experimental data. We use the rigid monomer approximation. A G4 symmetry-adapted Lanczos algorithm and an uncoupled product basis are employed. The rovibrational levels are computed up to J = 4. The new analytic 9-D potential is �t to 39771 counterpoise corrected CCSD(T)(F12*)/augcc- pVTZ energies and reduces to the sum of uncoupled H2O and HF potentials in the dissociation limit. On the new potential better agreement with experiment is obtained by re-assigning the R(1) transitions of two vibrational states.

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