One‐Center Wavefunction for the Ground State of the HeH+ Molecular Ion

1964 ◽  
Vol 41 (6) ◽  
pp. 1646-1650 ◽  
Author(s):  
J. D. Stuart ◽  
F. A. Matsen
Keyword(s):  
Ground State ◽  
Molecular Ion

scholarly journals Ground State of the H3+ Molecular Ion: Physics Behind

2013 ◽  
Vol 117 (39) ◽  
pp. 10119-10128 ◽  
Author(s):  
A. V. Turbiner ◽  
J. C. Lopez Vieyra
Keyword(s):  
Ground State ◽  
Molecular Ion

Hartree–Fock calculation for the electronic structure of H+3 using numerically optimized orbitals

2001 ◽  
Vol 79 (2-3) ◽  
pp. 673-679
Author(s):  
J D Talman
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Equilateral Triangle ◽  
Wave Functions ◽  
Equilibrium Geometry ◽  
Molecular Ion ◽  
Interatomic Spacing ◽  
Hartree Fock ◽  
Gaussian Orbitals

The Hartree–Fock wave functions for the ground state of the H2 molecule and the H+3 molecular ion are computed using radial orbitals that are numerically optimized. It is shown that these orbitals yield results comparable in accuracy to those obtained using much larger bases of Gaussian orbitals. As in previous calculations, the equilibrium geometry for H+3 is found to be that of an equilateral triangle, with an interatomic spacing of 1.64a0. PACS No.: 13.15+q

scholarly journals Ground state calculations of the confined molecular ions H2+ and HeH++ using variational Monte Carlo method

2016 ◽  
Vol 94 (5) ◽  
pp. 501-506 ◽  
Author(s):  
Salah B. Doma ◽  
Fatma N. El-Gammal ◽  
Asmaa A. Amer
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Ground State ◽  
State Energy ◽  
Molecular Ions ◽  
Variational Monte Carlo ◽  
Molecular Ion ◽  
Spheroidal Cavity ◽  
Variational Monte Carlo Method ◽  
Good Agreement

The ground state energy of hydrogen molecular ion [Formula: see text] confined by a hard prolate spheroidal cavity is calculated. The case in which the nuclear positions are clamped at the foci is considered. Our calculations are based on using the variational Monte Carlo method with an accurate trial wave function depending on many variational parameters. The results were extended to also include the HeH++ molecular ion. The obtained results are in good agreement with the most recent results.

scholarly journals The hyperfine structure of the hydrogen molecular ion

1960 ◽  
Vol 259 (1296) ◽  
pp. 100-109 ◽  
Keyword(s):  
Electron Spin ◽  
Ground State ◽  
Energy Levels ◽  
High Accuracy ◽  
Hydrogen Molecular Ion ◽  
Molecular Ion ◽  
First Order ◽  
Quantitative Results ◽  
Coupling Terms ◽  
Very High

A calculation is presented of the energy levels of the hydrogen molecular ion in the ground state for different orientations of the electron spin, taking into account the coupling of the electron spin to the nuclear spin and to the nuclear rotational angular momentum. The first-order coupling terms are evaluated to very high accuracy, and quantitative results are given for the level splitting for a number of rotational levels.

The electronic spectrum of the CS+ molecular ion: rotational analysis and perturbation effects in the A2Πi–X2Σ+ transition

1978 ◽  
Vol 56 (5) ◽  
pp. 587-600 ◽  
Author(s):  
D. Gauyacq ◽  
M. Horani
Keyword(s):  
Carbon Disulfide ◽  
Ground State ◽  
Valence Electron ◽  
Band System ◽  
Local Perturbation ◽  
Rotational Analysis ◽  
Molecular Constants ◽  
Molecular Ion ◽  
Vibrational Levels ◽  
The Difference

A new emission spectrum in the red region (6000–8000 Å) has been recorded from a low pressure hot cathode discharge through carbon disulfide. This band system has been assigned to the A2Πi–X2Σ+ transition of the CS+ molecular ion on the basis of the rotational analysis and comparison with other nine valence-electron molecules. Molecular constants have been obtained by direct least squares fits of the line frequencies to the difference of the eigenvalues of standard 2Π and 2Σ+ matrices.A local perturbation in the A2Πi (ν = 5) state has been studied quantitatively. The position of the perturbing vibrational level in the X2Σ+ state has been determined within a few centimetre−1. This study gave a consistent set of molecular constants for the ground state of CS+ and allowed a partial deperturbation treatment of the observed vibrational levels of the excited A2Πi state.Numerous bands are also observed in the 4000 Å region. A discussion is given concerning the possible assignment of bands at 4059 and 4110 Å to the CS+B2Σ+–A2Πi (0,0) transition.

scholarly journals Efficient sympathetic motional-ground-state cooling of a molecular ion

2015 ◽  
Vol 91 (4) ◽  
Author(s):  
Yong Wan ◽  
Florian Gebert ◽  
Fabian Wolf ◽  
Piet O. Schmidt
Keyword(s):  
Ground State ◽  
Molecular Ion ◽  
Ground State Cooling

Calculated Rydberg States of the PO Molecule

1972 ◽  
Vol 50 (7) ◽  
pp. 692-699 ◽  
Author(s):  
F. Ackermann ◽  
H. Lefebvre-Brion ◽  
A. L. Roche
Keyword(s):  
Ionization Potential ◽  
Ground State ◽  
Valence State ◽  
Rydberg States ◽  
Electron Excitation ◽  
The Other ◽  
Molecular Ion ◽  
A Value ◽  
Good For ◽  
Lcao Mo

The Rydberg States of the PO molecule, converging to the ground state of the PO+ ion, are calculated using the LCAO–MO SCF orbitals of the molecular ion core. An adjustment between the observed and calculated values for the energy of the first Rydberg A2Σ+ state gives a value of about 66 400 cm−1 for the ionization potential of PO. The agreement between the experimental and calculated values is very good for the other observed Rydberg states. In the 5300–3800 Å region, no more than four 2Σ+ Rydberg states are expected, which supports the "deperturbation" procedure carried out by Verma. A comparison is made between the p, d, and ƒ complexes in PO and NO. The B2Σ+ state appears to be a valence state corresponding to the electron excitation from an antibonding (vπ)* orbital to a weakly antibonding (uσ)* orbital.

Ground state of the He2+2 molecular ion computed with density functional techniques

1982 ◽  
Vol 77 (12) ◽  
pp. 6348-6350 ◽  
Author(s):  
Miguel Castro ◽  
Jaime Keller ◽  
Oscar N. Ventura
Keyword(s):  
Ground State ◽  
Density Functional ◽  
Molecular Ion
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