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

2006 ◽  
Vol 15 (5) ◽  
pp. 1015-1021 ◽  
Author(s):  
Shi De-Heng ◽  
Liu Yu-Fang ◽  
Sun Jin-Feng ◽  
Yang Xiang-Dong ◽  
Zhu Zun-Lue
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Dissociation Energy ◽  
Ab Initio Calculation ◽  
Potential Energy Curve ◽  
Moment Function ◽  
Energy Curve ◽  
Energy Potential

Electronic structure of the first row hydrides III. Predissociation by rotation in the A 1 II state and the dissociation energy of BH

1961 ◽  
Vol 261 (1305) ◽  
pp. 237-245 ◽  
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Ab Initio ◽  
Dissociation Energy ◽  
Spectroscopic Data ◽  
Potential Energy Curve ◽  
Theoretical Calculations ◽  
Zero Order ◽  
Energy Curve ◽  
Atomic Correlation

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 ).

scholarly journals Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

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>

Ab initio Calculation of the Dipole Moment Function of the OH Radical Ground State

2018 ◽  
Vol 12 (6) ◽  
pp. 970-976
Author(s):  
S. O. Adamson ◽  
D. D. Kharlampidi ◽  
G. V. Golubkov ◽  
M. I. Manzhelii ◽  
S. S. Nabiev ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Moment Function ◽  
Oh Radical

Ground State Potential Energy Curve and Dissociation Energy of MgH†

2007 ◽  
Vol 111 (49) ◽  
pp. 12495-12505 ◽  
Author(s):  
Alireza Shayesteh ◽  
Robert D. E. Henderson ◽  
Robert J. Le Roy ◽  
Peter F. Bernath
Keyword(s):  
Potential Energy ◽  
Dissociation Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
State Potential

scholarly journals The ab initio potential energy curve of HNO(1A’)

2013 ◽  
Vol 62 (19) ◽  
pp. 193101
Author(s):  
Han Xiao-Qin ◽  
Xiao Xia-Jie ◽  
Liu Yu-Fang
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Curve ◽  
Energy Curve
Sign in / Sign up

Export Citation Format

Share Document