Nonempirical calculations of dipole moments of molecules in semifloating gaussian basis sets

1991 ◽  
Vol 26 (4) ◽  
pp. 455-459
Author(s):  
A. L. Vul'fov ◽  
M. M. Mestechkin
Keyword(s):  
Dipole Moments ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Nonempirical Calculations

Theoretical study with rovibrational and electronic transitionmoment calculation of the ion LiCs+

2006 ◽  
Vol 84 (11) ◽  
pp. 959-971 ◽  
Author(s):  
M Korek ◽  
A M Moghrabi ◽  
A R Allouche ◽  
M Aubert Frécon
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Dipole Moments ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Gaussian Basis Sets ◽  
Transition Dipole ◽  
Vibrational Levels ◽  
Moment Functions ◽  
Dependent Polarization

For the molecular ion LiCs+ the potential energy are calculated for the 39 lowest molecular states of symmetries 2Σ+, 2Π, 2Δ, and Ω = 1/2, 3/2, 5/2. Using an ab initio method, the calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potentials. Gaussian basis sets are used for both atoms and spin-orbit effects are taken into account. The spectroscopic constants for 20 states are calculated by fitting the calculated energy values to a polynomial in terms of the internuclear distance r. Through the canonical functions approach, the eigenvalue Ev, the abscissas of the corresponding turning points (rmin and rmax), and the rotational constants Bv are calculated for up to 44 vibrational levels for four bound states. Using the same approach the dipole moment functions, the corresponding matrix elements, and the transition dipole moments are calculated for the bound states (1)2Σ+, (2)2Σ+, and (1)2Π. The comparison of the present results with those available in literature for the ground state shows a very good agreement. Extensive tables of energy values versus internuclear distance are displayed at the following address: http://lasim.univ-lyon1.fr/allouche/licsso.html.PACS Nos.: 31.15.Ar, 31.25.–v, 31.25.Nj

Systematic trends in electronic properties of alkali hydridesThis article is part of a Special Issue on Spectroscopy at the University of New Brunswick in honour of Colan Linton and Ron Lees.

2009 ◽  
Vol 87 (5) ◽  
pp. 543-556 ◽  
Author(s):  
Mireille Aymar ◽  
Johannes Deiglmayr ◽  
Olivier Dulieu
Keyword(s):  
Electronic Properties ◽  
Internuclear Distance ◽  
Dipole Moments ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Transition Dipole ◽  
Mixed Alkali ◽  
Dipolar Molecules ◽  
The University ◽  
First Time

Obtaining ultracold samples of dipolar molecules is a current challenge, which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. Alkali hydride molecules have permanent dipole moments significantly larger than those of mixed alkali species, and, as pointed out by Taylor-Juarros et al. (Eur. Phys. J. D, 31, 213 (2004)) and by Juarros et al. (Phys. Rev. A, 73, 041403 (2006)), are thus good candidates for cold molecule formation. In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, large Gaussian basis sets, and effective core polarization potential, we systematically investigate the electronic properties of the alkali hydrides LiH to CsH, to discuss general trends of their behavior. We computed (for the first time for NaH, KH, RbH, and CsH) the variation of their static polarizability with the internuclear distance. Moreover, in addition to potential curves, we determine accurate values of permanent and transition dipole moments for ground and excited states depending on the internuclear distance. The electronic properties of all alkali hydrides are compared with one another, in the light of the numerous other data available in the literature. Finally, the influence of the quality of the representation of the hydrogen electronic affinity in the approach on the results is discussed.

Adiabatic and quasi-diabatic investigation of the strontium hydride cation SrH+: structure, spectroscopy, and dipole moments

2016 ◽  
Vol 94 (9) ◽  
pp. 791-802 ◽  
Author(s):  
Sana Belayouni ◽  
Chedli Ghanmi ◽  
Hamid Berriche
Keyword(s):  
Potential Energy ◽  
Dipole Moments ◽  
Electronic States ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Transition Dipole ◽  
Avoided Crossing ◽  
Wide Range ◽  
Transition Dipole Moments ◽  
Internuclear Distances

Ab initio investigation has been performed for the strontium hydride cation SrH + using a standard quantum chemistry approach. It is based on the pseudopotentials for atomic core representations, Gaussian basis sets, as well as with full configuration interaction calculations. A diabatisation procedure based on the effective hamiltonian theory and an effective metric is used to produce the quasi-diabatic potential energy. Adiabatic and quasi-diabatic potential energy curves and their spectroscopic parameters for the ground and many excited electronic states of 1,3Σ+, 1,3Π, and 1,3Δ symmetries have been determined. Their predicted accuracy is discussed by comparing our well depths and equilibrium positions with the available experimental and theoretical results. Moreover, we localized and analyzed numerous avoided crossings between the electronic states of 1,3Σ+ and 1,3Π symmetries. The correction of the electron affinity of the H atom is also considered, for the 1–101Σ+ electronic states, to improve the accuracy of the adiabatic potential energies of these states. In addition, we calculated the dipole moments, for a wide range of internuclear distances in both diabatic and quasi-diabatic representations. The adiabatic permanent dipole moments for the 101Σ+ electronic states revealed ionic characters related to electron transfer and yields both SrH(+) and Sr(+)H arrangements. The transition dipole moments between neighbor electronic states revealed many peaks around the avoided crossing positions.

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

1992 ◽  
Vol 70 (2) ◽  
pp. 560-571 ◽  
Author(s):  
Nathalie Godbout ◽  
Dennis R. Salahub ◽  
Jan Andzelm ◽  
Erich Wimmer
Keyword(s):  
Spin Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Dipole Moments ◽  
Optimization Technique ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Dissociation Energies ◽  
Gaussian Type ◽  
Local Spin

Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations. This first paper deals with the atoms boron through neon. Subsequent papers will provide a list through xenon. The basis sets have been tested for their ability to give equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments. These results indicate that the present optimization technique yields reliable basis sets for molecular calculations. Keywords: Gaussian basis sets, density functional theory, boron–neon, geometries, energies of reactions.

Sign in / Sign up

Export Citation Format

Share Document