1998
DOI: 10.1021/jp9719772
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Low-lying Electronic States of GeSe: Multireference Singles and Doubles Configuration Interaction Study

Abstract: Several low-lying electronic states of GeSe up to the energy of 36 000 cm-1 have been studied by using the ab initio-based multireference singles and doubles configuration interaction calculations which include relativistic effective core potentials. Potential energy curves of 18 Λ−S states which dissociate into the ground-state limit Ge(3Pg)+Se(3Pg) have been computed. Effects of spin−orbit coupling on these states are also studied. We have also computed potential energy curves of bound Ω-states arising from … Show more

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Cited by 7 publications
(6 citation statements)
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“…It is worthwhile to point out here that unlike the SDL measurements and analysis reported by Konno and Uehara [7], the accuracy of the present data was not sufficient to determine the higher order rotational constants precisely for the ground state. The molecular constants of the upper state (A 1 P) are reported here for the first time and are in good agreement with theoretical predictions of Manna and Das [8].…”
Section: Resultssupporting
confidence: 87%
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“…It is worthwhile to point out here that unlike the SDL measurements and analysis reported by Konno and Uehara [7], the accuracy of the present data was not sufficient to determine the higher order rotational constants precisely for the ground state. The molecular constants of the upper state (A 1 P) are reported here for the first time and are in good agreement with theoretical predictions of Manna and Das [8].…”
Section: Resultssupporting
confidence: 87%
“…As a result, the ground state, X 1 R + , of GeSe now remains well characterized. Recently, Manna and Das [8] studied several low-lying electronic states of GeSe by performing multireference and singles and doubles configuration interaction ab initio calculations. All these efforts not withstanding, to our knowledge, no high-resolution study of any of the electronic transitions of GeSe has been carried out so far.…”
Section: Introductionmentioning
confidence: 99%
“…Experimental studies of molecules and clusters of group IV−VI atoms have been the subject of research for the past several decades. In recent years, there are many spectroscopic investigations on the diatomics of silicon such as SiX (X = O, S, Se, and Te). These are mainly concerned with the E−X bands in the ultraviolet and visible regions.…”
Section: Introductionmentioning
confidence: 99%
“…Ogilvie 28 has estimated the electric dipolar moment and rotational g factor of GeS from the analysis of frequencies and wavenumbers of pure rotational and vibration−rotational spectra. In recent years, large scale ab initio based configuration interaction (CI) calculations on the ground and low-lying excited states of the isovalent molecules such as GeSe and GeTe have been performed. , Using the available relativistic effective core potentials (RECPs) and spin−orbit operators, one can investigate the spectroscopic features of these molecules more accurately.…”
Section: Introductionmentioning
confidence: 99%
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