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Response to: Comment on The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion'
(Wiley-Blackwell, 2016-12-01)
In this reply we clarify questions point out in the Comment on: The Effect of Confinement on the Electronic Energy and Polarizability of a Hydrogen Molecular Ion by J. F. da Silva, F. R. Silva and E. Drigo Filho, Int. J. ...
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach
(2020-08-01)
The energy eigenvalues for confined H2+ molecule are computed by using the variational method. The approach proposed here uses a trial molecular function for the ground state composed of a linear combination of atomic ...
Low temperature HD+ortho-/para-H2 inelastic scattering of astrophysical interest
(2015-12-04)
State-selected total cross sections and thermal rate coefficients are computed for the HD + ortho-/para-H2 rotational energy transfer collision at low temperatures: 2 K ≲ T ≲ 300 K. A modified H2-H2 potential energy surface ...
The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion
(Wiley-Blackwell, 2016-04-05)
The electronic energy and the polarizability of a confined hydrogen molecular ion in the ground state and the first excited state, for cavities of different volumes, are calculated using the variational method. In the ...
Entendendo estrutura molecular com a molécula de hidrogênio ionizada
(1999)
Understanding the molecular structure using the ionized hydrogen molecule. In this paper a general view about the modern molecular structure theory is developed discussing the ionized hydrogen molecule. We introduce some ...
Ground-state energy for confined H2: a variational approach
(2018-05-01)
Ground-state energies for confined H2 molecule are computed using the variational method. The approach proposed here uses a molecular wave function of the valence bond type, written as the sum of the covalent term and the ...
On the computation of protein backbones by using artificial backbones of hydrogens
(SpringerDordrechtHolanda, 2011)
Analysis of proton NMR in hydrogen bonds in terms of lone-pair and bond orbital contributions
(Wiley, 2015-11)
NMR spectroscopic parameters of the proton involved in hydrogen bonding are studied theoretically. The set of molecules includes systems with internal resonance-assisted hydrogen bonds, internal hydrogen bonds but no ...