Ab initiopotential energy curves and binding energies of Ar2and Mg2

Fang, Tao; Pan, Yuh-Kang

doi:10.1080/00268979400100331

Cited by 104 publications

(45 citation statements)

References 26 publications

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“…The resulting CCSD(T) ground-state dissociation energy, D e 404 cm À1 , for Mg 2 agrees reasonably well with the RKR experimental value of D e 424 AE 5 cm À1 [2] but the calculated bond length, R e 7:50a 0 , somewhat exceeds the experimental value of R e 7:35a 0 . Other theoretical results for D e of the Mg 2 ground state (620 cm À1 [4], 887 cm À1 [5], 459 cm À1 [7], 475 cm À1 [9]) clearly exceed the experimental value. The calculated CCSD(T) ground-state potential curve for Mg 2 is plotted in Fig.…”

Section: Ground Statecontrasting

confidence: 44%

Ab initio calculations for the potential curves and spin-orbit coupling of Mg 2

Czuchaj

Krośnicki

Stoll

2001

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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The ground state and several low-lying excited states of the Mg 2 dimer have been studied by means of a combination of the complete-active-space multicon®gu-ration self-consistent-®eld (CASSCF)/CAS multireference second-order perturbation theory (CASPT2) method and coupled-cluster with single and double excitations and perturbative contribution of connected triple excitations [CCSD(T)] scheme. Reasonably good agreement with experiment has been obtained for the CCSD(T) ground-state potential curve but the dissociation energy of the only experimentally known A 1 R u excited state of Mg 2 is somewhat overestimated at the CASSCF/CASPT2 level. The spectroscopic constants D e , R e and x e deduced from the calculated potential curves for other states are also reported. In addition, some spin±orbit matrix elements between the excited singlet and triplet states of Mg 2 have been evaluated as a function of internuclear separation.

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Section: Ground Statecontrasting

confidence: 44%

Ab initio calculations for the potential curves and spin-orbit coupling of Mg 2

Czuchaj

Krośnicki

Stoll

2001

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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“…The question becomes how well a computational approach can incorporate these correlations. There are a large number of methods [19][20][21][22][23][24][25][26][27][28][29][30] which have been tested for the computation of the correlation corrections. In a pioneering publication Stevens and Krauss [23] calculated the ground state potential of Mg 2 using a nonrelativistic multiconfiguration self-consistent field method.…”

Section: The Ab Initio Ground State Potentialsmentioning

confidence: 99%

“…[17] and improved upon the RKR analyses by applying a variational procedure based on the inverted perturbation approach (IPA). Finally, there exist a large number of theoretical electronic structure calculations [19][20][21][22][23][24][25][26][27][28][29][30] of the ground state Mg 2 potential. This paper briefly describes our ab initio multiconfiguration valence bond (MVB) calculation of the ground state potential.…”

Section: Introductionmentioning

confidence: 99%

Scattering length of the ground-stateMg+Mgcollision

Tiesinga¹,

Kotochigova²,

Julienne³

2002

Phys. Rev. A

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We have constructed the X 1 Σ + g potential for the collision between two ground state Mg atoms and analyzed the effect of uncertainties in the shape of the potential on scattering properties at ultra-cold temperatures. This potential reproduces the experimental term values to 0.2 cm −1 and has a scattering length of +1.4(5) nm where the error is prodominantly due to the uncertainty in the dissociation energy and the C 6 dispersion coefficient. A positive sign of the scattering length suggests that a Bose-Einstein condensate of ground state Mg atoms is stable.

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“…[5s4p3d2f] contracted basis functions for each N, that have been extended with a set of mid-bond functions [3s3p2d1f] located in the middle of the intermolecular distance to improve the dispersion description [16].…”

Section: Calculation Of the Interaction-induced Dipole Surface In N 2mentioning

confidence: 99%

Extensiveab initiostudy of the integrated IR intensity in the N₂fundamental collision-induced band

2008

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The present paper aims at ab initio investigation of the temperature variations of collision-induced absorption (CIA) intensity in the nitrogen fundamental. Recent measurements (Yu.I. Baranov et al., JMS 233, 160 (2005)) showed that the band integrated CIA intensity increases as soon as the temperature rises above room temperature. This phenomenon can be interpreted in terms of the increasing role played by the induced dipole at a nearly repulsive wall as far as the temperature increases. To check this idea a complete analysis of the CIA intensity based on ab initio calculation is required including evaluations of both the energy and dipole surfaces. We have used the coupled-cluster CCSD(T) technique to calculate the dipole surface from the electric-field perturbed molecular energies (finite-field method). This procedure is complemented with an accurate ab initio potential energy surface and by a semi-classical statistical averaging of the dipole. The calculated integrated intensities are shown to fit the observations within 15%. The increase of the integrated intensity with elevated temperatures is clearly seen.

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Ab initiopotential energy curves and binding energies of Ar₂and Mg₂

Cited by 104 publications

References 26 publications

Ab initio calculations for the potential curves and spin-orbit coupling of Mg 2

Ab initio calculations for the potential curves and spin-orbit coupling of Mg 2

Scattering length of the ground-stateMg+Mgcollision

Extensiveab initiostudy of the integrated IR intensity in the N₂fundamental collision-induced band

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Ab initiopotential energy curves and binding energies of Ar2and Mg2

Cited by 104 publications

References 26 publications

Ab initio calculations for the potential curves and spin-orbit coupling of Mg 2

Ab initio calculations for the potential curves and spin-orbit coupling of Mg 2

Scattering length of the ground-stateMg+Mgcollision

Extensiveab initiostudy of the integrated IR intensity in the N2fundamental collision-induced band

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Product

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About

Ab initiopotential energy curves and binding energies of Ar₂and Mg₂

Extensiveab initiostudy of the integrated IR intensity in the N₂fundamental collision-induced band