Correlation, Relativistic and Adiabatic Corrections to the Ground State Potential Curve of the Hydrogen Molecule

2000 ◽  
Vol 65 (9) ◽  
pp. 1387-1393
Author(s):  
Ján Micanko ◽  
Stanislav Biskupič ◽  
Martina Bittererová
Keyword(s):  
Wave Function ◽  
Ab Initio ◽  
Numerical Solution ◽  
Ground State ◽  
Hydrogen Molecule ◽  
Basis Sets ◽  
State Potential ◽  
Component Wave ◽  
Electronic Ground ◽  
Good Agreement

Correlation, relativistic and adiabatic corrections are computed for the electronic ground state of the hydrogen molecule for r ≤ 12 a.u. In contrast to previous calculations (based on the numerical solution of the Schrödinger equation, mainly done by Wolniewicz et al.), our results are based on the ordinary ab initio treatment using a four-component wave function with fully relativistically reoptimized basis sets and adiabatic corrections by the treatment developed in our laboratory. The calculated energies are fitted to the polynomial/exponential analytical function and the evaluated spectroscopic parameters are compared with those obtained in the same manner from the Wolniewicz data. The results presented show a good agreement with exact numerical calculations published previously.

The Nearly Degenerate Triplet Electronic Ground State Isomers of Lithium Nitroxide

2007 ◽  
Vol 72 (2) ◽  
pp. 129-152 ◽  
Author(s):  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ground State ◽  
Global Minimum ◽  
Electronic Ground State ◽  
Basis Sets ◽  
Stationary Points ◽  
Mechanical Methods ◽  
State Potential ◽  
Correlation Consistent ◽  
Highly Correlated ◽  
Electronic Ground

The triplet electronic ground state potential energy surface of lithium nitroxide has been systematically investigated using convergent quantum mechanical methods. Equilibrium structures and physical properties for five stationary points (three minima and two transition states) have been determined employing highly correlated coupled cluster theory with four correlation-consistent polarized-valence (cc-pVXZ and aug-cc-pVXZ, X = T and Q) and two core correlation-consistent polarized-valence (cc-pCVXZ, X = T and Q) basis sets. The global minimum, roughly L-shaped Li-O-N, is predicted to lie 6.5 kcal mol-1 below the linear LiON minimum and 2.4 kcal mol-1 below the linear LiON minimum. The barrier to isomerization from the global minimum to LiON was found to be 7.4 kcal mol-1 and with regard to LiNO 6.9 kcal mol-1. The dissociation energies, D0, with respect to Li + NO, have been predicted for all minima and for the global minimum was found to be 34.9 kcal mol-1.

New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range

2013 ◽  
Vol 139 (13) ◽  
pp. 134307 ◽  
Author(s):  
Vladimir G. Tyuterev ◽  
Roman V. Kochanov ◽  
Sergey A. Tashkun ◽  
Filip Holka ◽  
Péter G. Szalay
Keyword(s):  
Energy Range ◽  
Ab Initio ◽  
Analytical Model ◽  
Ground State ◽  
Potential Surface ◽  
High Energy ◽  
Electronic Ground State ◽  
State Potential ◽  
Electronic Ground

scholarly journals THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ground State ◽  
Infinite System ◽  
Correlation Energy ◽  
Correlation Method ◽  
Many Body ◽  
Hartree Fock ◽  
The Many ◽  
Good Agreement

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.

On the Role of the Pauli Antisymmetry Principle in Pericyclic Reactions

1997 ◽  
Vol 52 (10) ◽  
pp. 727-738
Author(s):  
Michael C. Böhm ◽  
Johannes Schütt
Keyword(s):  
Wave Function ◽  
Ground State ◽  
Statistical Difference ◽  
Pericyclic Reactions ◽  
Electron Systems ◽  
Electronic Wave Function ◽  
Quantum Statistical ◽  
Definition Of ◽  
Electronic Ground

Abstract In the present work we discuss the role of the Pauli antisymmetry principle (PAP) in synchronous pericyclic reactions. These reactions are allowed in the electronic ground state whenever the PAP does not act as a quantum constraint in the transition state. The possible suppression of the influence of the PAP is a peculiarity of π electron systems. The PAP is a hidden (= deactivated) variable in the π electron subspace of polyenes and (4n + 2) annulenes (n = 0, 1, 2,...). In 4n annulenes (n = 1, 2, 3,...) it leads to minority signs in the kinetic hopping matrix of the π electronic wave function and thus to an energetic destabilization. The quantum statistical difference between the above families of π systems renders possible a microscopical definition of the quantities “aromaticity” and “antiaromaticity”. The sign behaviour of the kinetic hopping elements is used in the discussion of pericyclic reactions. The present quantum statistical description of these reactions is related to the Dewar-Zimmermann and Woodward-Hoffmann rules.

scholarly journals The RbSr2Σ+ground state investigatedviaspectroscopy of hot and ultracold molecules

2018 ◽  
Vol 20 (41) ◽  
pp. 26221-26240 ◽  
Author(s):  
Alessio Ciamei ◽  
Jacek Szczepkowski ◽  
Alex Bayerle ◽  
Vincent Barbé ◽  
Lukas Reichsöllner ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Molecular Spectroscopy ◽  
Comprehensive Description ◽  
Ultracold Molecules ◽  
State Potential

A synthesis of information fromab initiocalculations and molecular spectroscopy allows a comprehensive description of the RbSr2Σ+ground-state potential.

Global analytical ab initio ground-state potential energy surface for the C(1D)+H2 reactive system

2014 ◽  
Vol 140 (23) ◽  
pp. 234301 ◽  
Author(s):  
Chunfang Zhang ◽  
Mingkai Fu ◽  
Zhitao Shen ◽  
Haitao Ma ◽  
Wensheng Bian
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Reactive System ◽  
State Potential

Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3

2006 ◽  
Vol 239 (1) ◽  
pp. 71-87 ◽  
Author(s):  
Sergei N. Yurchenko ◽  
Miguel Carvajal ◽  
Walter Thiel ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Ground State ◽  
Electronic Ground State ◽  
Electronic Ground
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