2008
DOI: 10.1063/1.2821103
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Ab initio study on the ground and low-lying excited states of cesium iodide (CsI)

Abstract: Potential energy curves (PECs) for the ground and low-lying excited states of the cesium iodide (CsI) molecule have been calculated using the internally contracted multireference configuration interaction calculation with single and double excitation method with the relativistic pseudopotentials. PECs for seven Lambda-S states, X 1Sigma+, 2 1Sigma+, 3Sigma+, 1Pi, and 3Pi are first calculated and then those for 13 Omega states are obtained by diagonalizing the matrix of the electronic Hamiltonian H(el) plus the… Show more

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Cited by 19 publications
(18 citation statements)
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“…It sounds reasonable to think that the multilevel effect benefits from large isotope shifts (i.e., difference in energy of the same vibrational level v between the two isotopic molecules) of higher vibrational levels than the lowest two. As we have predicted [12], the higher the vibrational level, the larger the isotope shift in the energy region well below the dissociation aymptote. We here display again in Fig.…”
Section: Resultsmentioning
confidence: 76%
See 1 more Smart Citation
“…It sounds reasonable to think that the multilevel effect benefits from large isotope shifts (i.e., difference in energy of the same vibrational level v between the two isotopic molecules) of higher vibrational levels than the lowest two. As we have predicted [12], the higher the vibrational level, the larger the isotope shift in the energy region well below the dissociation aymptote. We here display again in Fig.…”
Section: Resultsmentioning
confidence: 76%
“…A mixture of the two isotopic species 133 CsI and 135 CsI is considered and the initial state is set to be the condition that both the isotopic species are in the vibrational ground level (v = 0) and the target state is that 133 CsI is in the v = 0 level while 135 CsI in the vibrational first-excited level (v = 1). We used the PEC and dipole moment for the electronic ground state (X0 + ) of CsI, which we have calculated recently at a high level of quantum-chemical theory [12]. The vibrational eigenstates and energies for the X0 + PECs for 133 CsI and 135 CsI were calculated using the Fourier grid Hamiltonian method [13] with 1024 evenly spaced grid points on the internuclear distance from 3.7795 to 35.0 bohr.…”
Section: Methods Of Calculationmentioning
confidence: 99%
“…The number of grid points 1024 is also sufficient because the number of bound states supported in the X0 + PEC is about 630, as calculated in Ref. 27. In Table I are given energies of the lowest 10 vibrational eigenstates for the X0 + PECs of 133 CsI and 135 CsI with respect to the PEC bottom, calculated with the 512 and 1024 grid points.…”
Section: A Oct Within the Density-matrix Formalismmentioning
confidence: 97%
“…2 in Ref. 27, the X0 + PEC almost reaches the dissociation limit in energy when the internuclear distance is ϳ15 Å ͑ϳ28 bohr͒. The grid edge of 35.0 bohr is slightly larger than this critical distance and considered to be appropriate.…”
Section: A Oct Within the Density-matrix Formalismmentioning
confidence: 98%
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