Ab initio
                    calculation of accurate dissociation energy, potential energy curve and dipole moment function for the
                    A
                    1
                    Σ
                    +
                    state
                    7
                    LiH molecule

The potential energy curve of the A 1 II state of BH is determined by combining spectroscopic results with theoretical calculations. The dissociation energy D o (BH) is found to be 3·39 ± 0·04 eV. The calculation employing the intra-atomic correlation correction (but not the ab initio orbital calculation) leads to a potential energy curve with a maximum as well as a minimum in agreement with Herzberg & Mundie’s (1940) interpretation of the spectroscopic data. The abnormal shape of the curve may be attributed to the crossing of two zero-order curves arising from the limits B( s 2 p , 2 P 0 ) + H( s , 2 S ) and B( sp 2 , 2 D ) + H( s , 2 S ).

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Accurate Potential Energy Curve for B2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum

The Journal of Physical Chemistry A ◽

10.1021/jp210473e ◽

2012 ◽

Vol 116 (7) ◽

pp. 1717-1729 ◽

Cited By ~ 20

Author(s):

Laimutis Bytautas ◽

Nikita Matsunaga ◽

Gustavo E. Scuseria ◽

Klaus Ruedenberg

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Potential Energy Curve ◽

Vibration Spectrum ◽

Energy Curve

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Ab initio determination of the ground-state potential energy curve for Ar2

Chemical Physics Letters ◽

10.1016/0009-2614(82)83485-4 ◽

1982 ◽

Vol 85 (4) ◽

pp. 423-427 ◽

Cited By ~ 18

Author(s):

M. Krauss ◽

W.J. Stevens

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Potential Energy Curve ◽

Energy Curve ◽

State Potential

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Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

10.26434/chemrxiv.6176849.v1 ◽

2018 ◽

Author(s):

Marc E. Segovia ◽

Oscar Ventura

Keyword(s):

Monte Carlo ◽

Dipole Moment ◽

Potential Energy ◽

Dissociation Energy ◽

Quantum Monte Carlo ◽

Density Functional ◽

Basis Set ◽

Energy Curve ◽

Dft Methods ◽

Trial Wavefunction

<p>Diffusion Monte Carlo (DMC) and Reptation Monte Carlo (RMC) methods, have been applied to study some properties of the NaK molecule. Hartree-Fock (HF), Density Functional (DFT) and single and double configuration interaction (SDCI) wavefunctions with a valence quadruple zeta atomic natural orbital (VQZ/ANO) basis set were used as trial wavefunctions. Values for the potential energy curve, dissociation energy and dipole moment were calculated for all methods and compared with experimental results and previous theoretical derivations. Quantum Monte Carlo (QMC) calculations were shown to be useful methods to recover correlation in NaK, essential to obtain a reasonable description of the molecule. The equilibrium distance—interpolated from the potential energy curves—yield a value of 3.5 Å, in agreement with the experimental value. The dissociation energy, however, is not as good. In this case, a conventional CCSD(T) calculation with an extended aug-pc-4 basis set gives a much better agreement to experiment. On the contrary, the CCSD(T), other MO and DFT methods are not able to reproduce correctly the large dipole moment of this molecule. Even DMC methods with a simple HF trial wavefunction are able to give a better agreement to experiment. RMC methods are even better, and the value obtained with a B3LYP trial wavefunction is very close to the experimental one.</p>

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