Fully relativistic rovibrational energies and spectroscopic constants of the lowest $$ {\text{X}}:(1)0_g^{ + } $$ , A′:(1)2 u , A:(1)1 u , $$ {\text{B}}\prime :(1)0_u^{ - } $$ and $$ {\text{B}}:(1)0_u^{ + } $$ states of molecular chlorine

Machado, Daniel F. S.; Silva, Valter H. C.; Esteves, Cristiano S.; Gargano, Ricardo; Macedo, Luiz Guilherme Machado de; Mundim, Kleber C.; Oliveira, Heibbe C. B. de

doi:10.1007/s00894-012-1429-9

Cited by 10 publications

(1 citation statement)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In previous works, we used the generalized Morse function ( d -Morse) in the HF, , density functional theory (DFT), second-order Møller–Plesset perturbation theory (MP2), and coupled-cluster (CC) methodologies. The deformed exponential function has been applied successfully to a variety of problems in electronic structure. − All calculations were performed in the general ab initio quantum chemistry package GAMESS, where we implemented the new integrals.…”

Section: Introductionmentioning

confidence: 99%

Alternative Approach to Calculate Two-Center Overlap Matrix through Deformed Exponential Function

et al. 2013

Self Cite

View full text Add to dashboard Cite

In this work, we propose an alternative approach to evaluate two-center overlap integrals. It is computationally more efficient than the standard procedure and is based on the deformed exponential function. In the new procedure, the CPU time to calculate each element of the overlap matrix (Sμ,ν) is constant and independent of the number of Gaussian primitives (NG), whereas in the usual procedure this time increases, formally, with NG2. To evaluate the accuracy of the proposed methodology, we computed different molecular properties such as dipole moments, hardness values, atomic charges, multicenter bond indices, group indices, and some thermodynamic properties. In this work, all calculations were performed using a minimal STO-6G basis set and WTBS and the double-ζ Pople split-valence 6-31G basis set on the Hartree–Fock (HF) and post-HF approximations. The integrals were parametrized for the atoms of the first two rows of the periodic table. All calculations were performed in the general ab initio quantum chemistry package GAMESS, where the integrals were implemented.

show abstract

Section: Introductionmentioning

confidence: 99%

Alternative Approach to Calculate Two-Center Overlap Matrix through Deformed Exponential Function

et al. 2013

Self Cite

View full text Add to dashboard Cite

show abstract

The Increase of the Reactivity of Molecular Hydrogen with Hydroxyl Radical from the Gas Phase versus an Aqueous Environment: Quantum Chemistry and Transition State-Theory Calculations

Carvalho-Silva

Vaz

Coutinho

et al. 2019

Computational Science and Its Applications – ICCSA 2019

View full text Add to dashboard Cite

Alternative analytical forms to model diatomic systems based on the deformed exponential function

et al. 2014

View full text Add to dashboard Cite

Using a deformed exponential function and the molecular-orbital theory for the simplest molecular ion, two new analytical functions are proposed to represent the potential energy of ground-state diatomic systems. The quality of these new forms was tested by fitting the ab initio electronic energies of the system LiH, LiNa, NaH, RbH, KH, H2, Li2, K2, H 2 (+) , BeH(+) and Li 2 (+) . From these fits, it was verified that these new proposals are able to adequately describe homonuclear, heteronuclear and cationic diatomic systems with good accuracy. Vibrational spectroscopic constant results obtained from these two proposals are in good agreement with experimental data.

show abstract

Fully relativistic rovibrational energies and spectroscopic constants of the lowest $$ {\text{X}}:(1)0_g^{ + } $$ , A′:(1)2 u , A:(1)1 u , $$ {\text{B}}\prime :(1)0_u^{ - } $$ and $$ {\text{B}}:(1)0_u^{ + } $$ states of molecular chlorine

Cited by 10 publications

References 40 publications

Alternative Approach to Calculate Two-Center Overlap Matrix through Deformed Exponential Function

Alternative Approach to Calculate Two-Center Overlap Matrix through Deformed Exponential Function

The Increase of the Reactivity of Molecular Hydrogen with Hydroxyl Radical from the Gas Phase versus an Aqueous Environment: Quantum Chemistry and Transition State-Theory Calculations

Alternative analytical forms to model diatomic systems based on the deformed exponential function

Contact Info

Product

Resources

About