Literature DB >> 15260612

The permanent electric dipole moments of calcium monohydride, CaH.

T C Steimle1, Jinhai Chen, Jamie Gengler.   

Abstract

Numerous branch features in the (0,0) A 2Pi-X 2Sigma+ band system of calcium monohydride CaH have been studied by optical Stark spectroscopy. The Stark shifts, Stark splittings, and appearance of electric-field-induced transitions in the high resolution laser-induced fluorescence spectra are analyzed to produce values for the magnitude of the permanent electric dipole moments mid R:micromid R: of 2.94(16) D and 2.372(12) D for the X 2Sigma+(v=0) and A 2Pi(v=0) states, respectively. A comparison with values predicted from a semiempirical electrostatic model and previous ab initio calculations for mid R:micromid R: (X 2Sigma+) is presented. The change in mid R:micromid R: upon excitation from the X 2Sigma+ state to the A 2Pi state is rationalized using a simple molecular orbital description.

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Year:  2004        PMID: 15260612     DOI: 10.1063/1.1759314

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties.

Authors:  I B Ferreira; C T Campos; F E Jorge
Journal:  J Mol Model       Date:  2020-04-07       Impact factor: 1.810

  1 in total

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