Refinements in the vibration frequencies of H3+and D3+
- 1 March 1980
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 39 (4) , 923-933
- https://doi.org/10.1080/00268978000100791
Abstract
Refinements in vibration intervals of the order of 1 per cent are reported for H3 + and D3 +. These improved intervals result from the addition of polarization terms to the electronic wavefunction previously obtained with a complete configuration-interaction treatment of electron correlation using a 21 floating gaussian lobe basis. Twelve additional floating gaussian lobe orbitals were used to construct 78 additional configuration-interaction functions. Positions and exponents of these additional floating gaussian lobe orbitals were carefully chosen to allow for polarization of the correlated wavefunctions. Calculated vibrational state-averaged and observed geometries for H3 + agree to within 0·01 Å; refined fundamental frequencies are vA = 3220·48 and vE = 2545·99 cm-1 for H3 +, and vA = 2332·94 and vE = 1848·12 cm-1 for D3 +. Einstein coefficients for spontaneous emission of radiation from infrared active states of H3 + and D3 + are reported, and an alternative to the Carney-Porter method of vibration analysis is used to confirm the accuracy of their method for axial molecules such as H3 +.Keywords
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