Theoretical Study on the Proton Affinity of Small Molecules Using Gaussian Basis Sets in the LCAO–MO–SCF Framework

Magnetic susceptibilities of small hydrocarbons and water are calculated by employing gauge-invariant atomic orbitals within MINDO/3 approximation. A comparison with available INDO calculations indicates that MINDO/3 gives reasonable values for diamagnetic contribution, but in general overestimates the paramagnetic contribution to magnetic susceptibility.

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A Theoretical Study of the Site of Protonation of Formamide Using Non-empirical LCAO-MO-SCF Calculations

Canadian Journal of Chemistry ◽

10.1139/v73-215 ◽

1973 ◽

Vol 51 (9) ◽

pp. 1432-1434 ◽

Cited By ~ 23

Author(s):

Alan C. Hopkinson ◽

Imre G. Csizmadia

Keyword(s):

Proton Affinity ◽

Molecular Orbital ◽

Theoretical Study ◽

Molecular Orbital Calculations ◽

Scf Calculations ◽

Lcao Mo

Molecular orbital calculations are used to show that O-protonated formamide is more stable than its N-protonated tautomer by 6.2 kcal/mol. The computed proton affinity of formamide (assuming O-protonation) is computed to be 254.8 kcal/mol.

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Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00207-0 ◽

2003 ◽

Vol 631 (1-3) ◽

pp. 93-99 ◽

Cited By ~ 14

Author(s):

O Treu Filho ◽

J.C Pinheiro ◽

R.T Kondo ◽

R.F.C Marques ◽

C.O Paiva-Santos ◽

...

Keyword(s):

Electronic Structure ◽

Theoretical Study ◽

Basis Sets ◽

Gaussian Basis Sets

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Designing Gaussian basis sets to the theoretical study of the piezoelectric effect of perovskite (BaTiO3)

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.10.032 ◽

2004 ◽

Vol 671 (1-3) ◽

pp. 71-75 ◽

Cited By ~ 17

Author(s):

Oswaldo Treu Filho ◽

José Cirı́aco Pinheiro ◽

Rogério Toshiaki Kondo

Keyword(s):

Theoretical Study ◽

Piezoelectric Effect ◽

Basis Sets ◽

Gaussian Basis Sets

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Theoretical study with spin-orbit effects and electronic transition moment calculation of the ion NaCs+

Canadian Journal of Physics ◽

10.1139/p08-023 ◽

2008 ◽

Vol 86 (8) ◽

pp. 1015-1022 ◽

Cited By ~ 4

Author(s):

M Korek ◽

K Badreddine ◽

A R Allouche

Keyword(s):

Internuclear Distance ◽

Bound States ◽

Theoretical Study ◽

Electronic States ◽

Basis Sets ◽

Spectroscopic Constants ◽

Spin Orbit ◽

Gaussian Basis Sets ◽

Electronic Transition Moment ◽

Molecular Ion

A theoretical study was done of the electronic structure of the molecular ion NaCs+. The calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potential. Gaussian basis sets were used for both atoms and spin-orbit effects were taken into account. Potential energy curves were obtained for 56 lowest electronic states for the symmetries 2∑+, 2Π, 2Δ, and Ω of the molecular ion NaCs+. The spectroscopic constants were calculated for 19 electronic states by fitting the calculated energy values to polynomials in terms of the internuclear distance r. Through the canonical functions approach the eigenvalue Ev, the rotational constant Bv and the abscissas of the turning points were calculated up to 52 vibrational levels for 6 bound states. The dipole moment were calculated in the considered range of the internuclear distance r. The comparison of the calculated values to those available in the literature shows a good agreement. PACS Nos.: 31.10.+z, 31.15.Ar, 31.50.Df, 33.15.Mt

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