Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for theX1Σg+state of sodium dimer

余本海,; 戴启润,; 施德恒,; 刘玉芳,

doi:10.1088/1009-1963/16/10/024

Cited by 4 publications

(7 citation statements)

References 20 publications

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“…80 and 81, respectively). The dissociation energy (D e = 25.28(43) mHa) is also consistent with the experimental ones (D e = 26.82 mHa 81 and D e = 27.44 mHa 80 ), and several theoretical works, such as coupled cluster calculations (D e = 26.49 mHa for CCSD(T) and D e = 26.53 mHa for QCISD 38 ) and full valence configuration interaction calculation (D e = 26.85 mHa 33 ), converged within the chemical accuracy (∼ 1kcal/mol ≈ 1.6 mHa).…”

Section: Application To the Sodium Dimersupporting

confidence: 85%

“…The D e , d eq , a 1 , a 2 , and a 3 were determined using scipy.optimize.curve fit module implemented in the Python SciPy library 78 . Then, a harmonic vibration frequency (ω e cm −1 ) was calculated according to the following relation 38 :…”

Section: Application To the Sodium Dimermentioning

confidence: 99%

“…The D e , d eq , a 1 , a 2 , and a 3 were determined using the scipy.optimize.curve_fit module implemented in the Python SciPy library . Then, harmonic vibration frequencies (ω e (cm –1 )) were calculated according to the following relationship: where c is the light velocity and μ is the reduced mass. The obtained values are summarized in Table .…”

Section: Application To the Sodium Dimermentioning

confidence: 99%

“…We emphasize that this is just due to the simple and efficient interpolation scheme of the Hartree potential that we have introduced in this work. This method is applied to the sodium dimer, which has been extensively studied both experimentally [25][26][27][28][29][30][31][32] and theoretically [33][34][35][36][37][38][39][40][41] in the past decades. Several all-electron VMC and DMC studies have been reported for various atoms and molecules, 11,18,[42][43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58] but, to our knowledge, only one paper has reported the sodium dimer 56 , wherein the dissociation energy at the experimental equilibrium distance has been calculated.…”

Section: Introductionmentioning

confidence: 99%

“…This method is applied to the sodium dimer, which has been extensively studied both experimentally − and theoretically − in the past decades. Several all-electron VMC and DMC studies have been reported for various atoms and molecules; ,,− however, to our knowledge, only one paper has reported the sodium dimer, wherein the dissociation energy at the experimental equilibrium distance has been calculated.…”

Section: Introductionmentioning

confidence: 99%

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All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer

Nakano

Sorella

2019

J. Chem. Theory Comput.

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In this work, we report potential energy surfaces (PESs) of the sodium dimer calculated by variational (VMC) and lattice regularized diffusion Monte Carlo (LRDMC). The VMC calculation is accurate for determining the equilibrium distance and the qualitative shape of the experimental PES. Remarkably, after the application of the LRDMC projection to this single determinant ansatz, namely the Jastrow Antisymmetrized Geminal Product (JAGP), chemical accuracy (∼ 1kcal/mol) is reached, and the obtained dissociation energy, equilibrium internuclear distance, and harmonic vibrational frequency are in very good agreement with the experimental ones. This outcome crucially depends on the quality of the optimization used to determine the best possible trial function within the chosen ansatz. The strategy adopted in this work is to minimize the variational energy by initializing the trial function with the DFT single determinant ansatz expanded exactly in the same atomic basis used for the corresponding VMC and LRDMC calculations. This atomic basis is ad-hoc reshaped for QMC calculations. Indeed, we multiply the standard Gaussian type atomic orbitals by a one-body Jastrow factor, satisfying in this way the electron-ion cusp conditions. This allows us to use a very small basis almost converged in the complete basis set limit, by reducing the computational effort as well as the statistical fluctuations on the total energy. In order to achieve these important advantages, we have defined a very efficient DFT algorithm in the mentioned basis, by estimating the corresponding matrix elements on a mesh, and by using a much finer mesh grid in the vicinity of nuclei.

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Section: Application To the Sodium Dimersupporting

confidence: 85%

Section: Application To the Sodium Dimermentioning

confidence: 99%

Section: Application To the Sodium Dimermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer

Nakano

Sorella

2019

J. Chem. Theory Comput.

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New method on constructing analytic potential function of diatomic molecules

Wang

2008

Wuhan Univ. J. Nat. Sci.

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A new method on constructing analytical potential energy functions is presented, and then a relatively universal analytical potential energy function for precisely calculating the spectra of diatomic molecules and ions is derived. Furthermore, six kinds of common potential energy curves containing three main potential curves i.e. steady state, metastable state and repulsive state are obtained from this potential energy function. Finally, spectroscopic parameters of thirteen diatomic molecules and ions including 2 2BeD-, BeT-X X + + and 1 2 Nag X + etc are calculated by using the potential function, as a consequence, all calculation results are in good agreement with experimental data.Analytical potential energy functions are of great significance in the study of material science, molecular spectrum reaction dynamics of atoms and molecules, vibrational and rotational energy-level structures of molecules, interactions between laser and matter, photoionization etc [1][2][3][4][5][6][7] . So far, the representative analytical potential energy function are Morse potential, Rydberg potential, Murrell-Sorbie (MS) potential. Huxley-Murrell-Sorbie (HMS) potential and TT potential etc. Recently, Sun et al [8] have proposed an energy-consistent method (ECM) and a potential function of a diatomic system called ECM potential. In this paper, a cosine function with a phase factor is used as basic potential energy function through renormalization to the phase factor, a relatively universal potential energy function applied to both neutral diatomic molecules and charged diatomic molecular ions is given. Spectroscopic parameters of thirteen diatomic molecules and ions are calculated and compared with experimental data.

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Further investigations of the low-lying electronic states of AsO⁺radical

Zhu¹,

Hao²,

Jian-Hua³

et al. 2013

Chinese Phys. B

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The high level quantum chemistry ab inito multi-reference configuration interaction (MRCI) method with large V5Z basis set is used to calculate the spectroscopic properties of the 15 Λ—S electronic states (X1Σ+, A1Π, 1Δ, 1Σ−, 3Σ+, 3Π, 3Δ, 3Σ−, 5Σ+, 5Π, 5Δ, 1Π (II), 5Σ+ (II), 1Π (III), and 1Π (IV)) of AsO+ radical correlated to the dissociation limit As+(3Pg) + O(3Pg) and As+(1Dg) + O(1Dg). In order to obtain better potential curves and more accurate spectroscopic properties, the Davidson modification is taken into account. With the potential energy curves (PECs) determined here, vibrational levels G(v) and inertial rotation constants Bu are computed for all the bound electronic states when the rotational quantum number J equals zero (J = 0). Except for the states X1Σ+, A1Π, it is the first time that the multi-reference configuration calculation has been used on the 13 Λ—S electronic states of the AsO+ radical. The potential energy curves of all the Λ—S electronic states are depicted according to the avoided crossing rule of the same symmetry. Spin—orbit coupling effect (SOC) is introduced into the states X1Σ+, A1Π, 3Π to consider its effects on the spectroscopic properties. Transition dipole moments (TDMs) from A1Π1, 3Π1 states to the ground state X1Σ+0 + are predicted as well.

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Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for theX¹Σ_g⁺state of sodium dimer

Cited by 4 publications

References 20 publications

All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer

All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer

New method on constructing analytic potential function of diatomic molecules

Further investigations of the low-lying electronic states of AsO⁺radical

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Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for theX1Σg+state of sodium dimer

Cited by 4 publications

References 20 publications

All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer

All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer

New method on constructing analytic potential function of diatomic molecules

Further investigations of the low-lying electronic states of AsO+radical

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Product

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Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for theX¹Σ_g⁺state of sodium dimer

Further investigations of the low-lying electronic states of AsO⁺radical