On the use of adapted basis sets for variational treatments of multi-well potential surfaces

Foucrault, M.; Picard, M.

doi:10.1016/s0009-2614(89)87239-2

Cited by 3 publications

(3 citation statements)

References 16 publications

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“…Diatomic rubidium, Rb 2 , one of the heavy homonuclear alkali metal diatomic molecules, has provided superb systems for molecular spectroscopy, [1][2][3][4][5][6][7][8] photodissociation dynamics, [8][9][10][11] photoassociation spectroscopy, 12,13 and theoretical study of the electronic states. [14][15][16][17] For the ground and several excited electronic states below the Rb(5s) + Rb(5p) atomic limit (X 1 Σ g + , 2 1 Σ g + , 1 1 Π u , and 1 1 Π g ), potential energy curves have been experimentally determined. [1][2][3][4] For the higher-lying excited electronic states, Tsi-Ze ´and San-Tsiang observed the 2 1 Π u state near 475 nm and the 3 1 Π u state near 430 nm by measuring molecular fluorescence in a high-temperature steel tube.…”

Section: Introductionmentioning

confidence: 99%

Spin-Forbidden Transitions in the Vicinity of the 2 ¹Π_u ← X ¹Σ_g⁺ Band System of Rb₂

Lee

Kim

2008

J. Phys. Chem. A

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We have investigated the Rb2 475 nm system by resonance enhanced two-photon ionization spectroscopy in a pulsed molecular beam. Strong extra bands accompanying the 2 (1)Pi(u) v' = 5 - 8 <-- X (1)Sigma(g)(+) v'' = 0 bands were newly observed. Rotational analysis of the main and extra bands reveals that the 2 (1)Pi(u) v' = 5 - 8 levels are significantly perturbed, mainly by the 3 (3)Sigma(u)(+)(1 u) state and also by the 2 (3)Pi(u)(1 u) state. For the major perturber, 3 (3)Sigma(u)(+)(1 u), the intensity borrowing has been found to be facilitated by the 2 (1)Pi(u)-3 (3)Sigma(u)(+)(1 u) potential energy curve crossing near 21,100 cm(-1). For the vibronic-band intensities of the 2 (3)Pi(u)(1 u) v' <-- X (1)Sigma(g)(+) v'' = 0 transitions observed in this spectral region, intensity borrowing was most effective when the 2 (3)Pi(u)(1 u) levels were close to the 3 (3)Sigma(u)(+)(1 u) levels. A deperturbation fit for the perturbing bands has provided the 2 (1)Pi(u)-3 (3)Sigma(u)(+)(1 u) coupling constants.

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Section: Introductionmentioning

confidence: 99%

Spin-Forbidden Transitions in the Vicinity of the 2 ¹Π_u ← X ¹Σ_g⁺ Band System of Rb₂

Lee

Kim

2008

J. Phys. Chem. A

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“…Subroutines were written to facilitate the search, acquisition, and storage of energy level and wave function data. This was especially useful for cases of symmetric double-well potentials, which can produce nearly degenerate energy levels …”

Section: Theorymentioning

confidence: 99%

“…This was especially useful for cases of symmetric double-well potentials, which can produce nearly degenerate energy levels. 31…”

Section: E Schro 1dinger Equationmentioning

confidence: 99%

Ab Initio CBS-QCI Calculations of the Inversion Mode of Ammonia

Rush

Wiberg

1997

J. Phys. Chem. A

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The complete basis set (CBS) extrapolation model chemistry of Petersson and co-workers was used to explore the potential energy surface of the ammonia inversion mode. The CBS-QCI theoretical energies were calculated using 41 points along the inversion surface at the MP2/6-311++G** geometries. A variety of techniques were explored to model the potential surface. Subsequent numerical solution of the one-dimensional Schrödinger equation produced energy levels for ammonia isotopomers in good agreement with experimental transitions. Accounting for the variable nature of the reduced mass with inversion coordinate is shown to be of significance. This study is an important first step in producing reliable methods for making ab initio thermodynamic corrections from ΔE(0 K) to ΔG(298 K) in other nitrogen-containing systems. Because no experimental methods generate data at 0 K, these corrections provide a crucial link between experimental thermochemical energies and ab initio theory.

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Vibrational frequency shifts of diatomic molecules in interaction with a Na+ cation by ab initio calculations. Comparison with experiment on H2 and N2 adsorbed in NaA zeolite

Koubi

Blain

Lara

et al. 1994

Chemical Physics Letters

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On the use of adapted basis sets for variational treatments of multi-well potential surfaces

Cited by 3 publications

References 16 publications

Spin-Forbidden Transitions in the Vicinity of the 2 ¹Π_u ← X ¹Σ_g⁺ Band System of Rb₂

Spin-Forbidden Transitions in the Vicinity of the 2 ¹Π_u ← X ¹Σ_g⁺ Band System of Rb₂

Ab Initio CBS-QCI Calculations of the Inversion Mode of Ammonia

Vibrational frequency shifts of diatomic molecules in interaction with a Na+ cation by ab initio calculations. Comparison with experiment on H2 and N2 adsorbed in NaA zeolite

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On the use of adapted basis sets for variational treatments of multi-well potential surfaces

Cited by 3 publications

References 16 publications

Spin-Forbidden Transitions in the Vicinity of the 2 1Πu ← X 1Σg+ Band System of Rb2

Spin-Forbidden Transitions in the Vicinity of the 2 1Πu ← X 1Σg+ Band System of Rb2

Ab Initio CBS-QCI Calculations of the Inversion Mode of Ammonia

Vibrational frequency shifts of diatomic molecules in interaction with a Na+ cation by ab initio calculations. Comparison with experiment on H2 and N2 adsorbed in NaA zeolite

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Spin-Forbidden Transitions in the Vicinity of the 2 ¹Π_u ← X ¹Σ_g⁺ Band System of Rb₂

Spin-Forbidden Transitions in the Vicinity of the 2 ¹Π_u ← X ¹Σ_g⁺ Band System of Rb₂