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Relativistic calculations on thallium hydride |
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| Authors: | Knut Fægri Jr Lucas Visscher |
| Institution: | (1) Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo 3, Norway, NO;(2) Department of Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, NL |
| Abstract: | The spectroscopic parameters of the ground state of thallium hydride are obtained using the four-component relativistic Dirac–Coulomb–Gaunt–coupled-cluster wave function with single and double excitations and an estimated triples correction method. Core correlation effects make the bond weaker but have little effect on the bond length. Inclusion of the distance dependence of the Gaunt part of the two-electron Breit interaction has an opposite but smaller effect on these properties. Received: 8 September 2000 / Revised version: 5 October 2000 / Published online: 21 December 2000 |
| Keywords: | : Relativistic calculations Dirac Hartree Fock Coupled-cluster wavefunction with single and double excitations and an estimated triples correction TlH |
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