The diode laser spectrum of thallium hydride (205TlH and 203TlH) in its ground electronic state

Urban, Rolf-Dieter; Bahnmaier, Albert H.; Magg, Ulrich; Jones, Harold

doi:10.1016/0009-2614(89)87368-3

Cited by 39 publications

(15 citation statements)

References 18 publications

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“…Further refinement of the term energy and spectroscopic constants of the A0 + state is possible by combining the ab initio transition energies as functions of the internuclear separation with accurate Rydberg-Klein-Rees (RKR) ground-state potential energy function derived from the spectroscopic constants reported in [90] (the RKR1 program by LeRoy [91] was employed). Resulting values obtained in the FS-RCCSDT-corrected calculation are in excellent agreement with the experimental ones; note that this result was obtained for the smallest possible model space for which the FS-RCCSD model yields very poor results.…”

Section: Electronic States Of Tlhmentioning

confidence: 99%

Relativistic Fock Space Coupled Cluster Method for Many-Electron Systems: Non-Perturbative Account for Connected Triple Excitations

et al. 2020

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The Fock space relativistic coupled cluster method (FS-RCC) is one of the most promising tools of electronic structure modeling for atomic and molecular systems containing heavy nuclei. Until recently, capabilities of the FS-RCC method were severely restricted by the fact that only single and double excitations in the exponential parametrization of the wave operator were considered. We report the design and the first computer implementation of FS-RCC schemes with full and simplified non-perturbative account for triple excitations in the cluster operator. Numerical stability of the new computational scheme and thus its applicability to a wide variety of molecular electronic states is ensured using the dynamic shift technique combined with the extrapolation to zero-shift limit. Pilot applications to atomic (Tl, Pb) and molecular (TlH) systems reported in the paper indicate that the breakthrough in accuracy and predictive power of the electronic structure calculations for heavy-element compounds can be achieved. Moreover, the described approach can provide a firm basis for high-precision modeling of heavy molecular systems with several open shells, including actinide compounds.

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Section: Electronic States Of Tlhmentioning

confidence: 99%

Relativistic Fock Space Coupled Cluster Method for Many-Electron Systems: Non-Perturbative Account for Connected Triple Excitations

et al. 2020

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“…TlH is small enough to lend itself to even the more demanding methods, yet it still presents many of the challenges found in larger systems. Also, reliable spectroscopic data are available [1,2] for comparison with computational results. The various computational results for this system have been reviewed by Hess and Marian [3].…”

Section: Introductionmentioning

confidence: 99%

Relativistic calculations on thallium hydride

Fægri

Visscher

2001

Theor Chem Acc

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The spectroscopic parameters of the ground state of thallium hydride are obtained using the fourcomponent relativistic Dirac±Coulomb±Gaunt±coupled-cluster wave function with single and double excitations and an estimated triples correction method. Core correlation eects make the bond weaker but have little eect on the bond length. Inclusion of the distance dependence of the Gaunt part of the two-electron Breit interaction has an opposite but smaller eect on these properties.Key words: Relativistic calculations ± Dirac±Hartree± Fock ± Coupled-cluster wavefunction with single and double excitations and an estimated triples correction± TlH

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“…With increased precision and resolution of spectral measurements, it became clear that this approach works satisfactorily for only poorly resolved bands. For highly resolved spectra, particularly those obtained with Fourier transform spectrometers and diode lasers, serious discrepancy between theory and experiment is reported. − In adapting of Dunham's method to contemporarily measured precise spectral data, several improvements are proposed; they include introduction of representation other than that in eq 2 for internuclear potential energy, − adiabatic and nonadiabatic rotational (vibrational) corrections − to BO eigenenergies eq 3, and application of other methods − to solve Schrödinger's equation (1).…”

Section: Introductionmentioning

confidence: 99%

“…The proposed iterative procedure to evaluate nonadiabatic vibrational parameters s i>0 a(b) is applied to LiH. As input data, we used 543 pure rotational and vibration-rotational transitions of 7 Li 1 H, 6 Li 1 H, 7 Li 2 H, and 6 Li 2 H, including ten rotational lines, 44 151 rotational and 377 vibration-rotational lines, 11 and 5 unduplicated vibration-rotational lines 45 with ∆V ) 0, 1 up to V ) 4 and J ) 30.…”

mentioning

confidence: 99%

Extension of Dunham's Analytic Treatment of Highly Resolved Infrared and Microwave Spectra of Diatomic Molecules

Molski

1999

J. Phys. Chem. A

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We extended Dunham's approach to analytic treatment of vibration−rotational spectra of diatomic molecules and applied the method to GaH and LiH in their ground electronic states ΧΣ+. Published wavenumbers of assigned transitions are reproduced with fewer parameters for potential energy than reported elsewhere. From parameters representing nonadiabatic rotational effects, we estimate at R 0 the rotational g factor for 69Ga1H g 0 = −3.493(61) and electric dipolar moment μ0 = 6.9(44) × 10-30 Cm for assumed polarity +GaH-. The former conforms acceptably with g 0 = 3.4440 calculated with the second order polarization propagator approximation.

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The diode laser spectrum of thallium hydride (205TlH and 203TlH) in its ground electronic state

Cited by 39 publications

References 18 publications

Relativistic Fock Space Coupled Cluster Method for Many-Electron Systems: Non-Perturbative Account for Connected Triple Excitations

Relativistic Fock Space Coupled Cluster Method for Many-Electron Systems: Non-Perturbative Account for Connected Triple Excitations

Relativistic calculations on thallium hydride

Extension of Dunham's Analytic Treatment of Highly Resolved Infrared and Microwave Spectra of Diatomic Molecules

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