2000
DOI: 10.1063/1.480853
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An ab initio study of spectroscopy and predissociation of ClO

Abstract: We have computed all the electronic states of ClO arising from the Cl(2 P)ϩO(3 P) dissociation limit and several of those connected with Cl(2 P)ϩO(1 D). Only two excited states have attractive potentials, A 2 ⌸ and 1 4 ⌺ Ϫ. The A 2 ⌸ state undergoes a well known predissociation, because several as yet unknown potential curves cross the A 2 ⌸ one and are coupled to it by nonadiabatic and/or spin-orbit interactions. The calculation of the interaction matrix elements allows to explain the predissociation of A 2 ⌸… Show more

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Cited by 29 publications
(39 citation statements)
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“…And this state may have a strong oscillator strength and make a significant contribution to ClO photochemistry below 240 nm. 12 Toniolo et al, however, predict that this state should contribute only a fraction of 0.02 of the oscillator strength of the A 2 ⌸ state, 10 which is not consistent with the experimental result of Davis and Lee and our measurement. Figure 3 shows that the noncore sampled TOF spectra for Cl( 2 P 1/2 ) fragments taken with ϭ90°and ϭ0°are different, indicating velocity anisotropy.…”
Section: Shown Incontrasting
confidence: 99%
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“…And this state may have a strong oscillator strength and make a significant contribution to ClO photochemistry below 240 nm. 12 Toniolo et al, however, predict that this state should contribute only a fraction of 0.02 of the oscillator strength of the A 2 ⌸ state, 10 which is not consistent with the experimental result of Davis and Lee and our measurement. Figure 3 shows that the noncore sampled TOF spectra for Cl( 2 P 1/2 ) fragments taken with ϭ90°and ϭ0°are different, indicating velocity anisotropy.…”
Section: Shown Incontrasting
confidence: 99%
“…According to ab initio calculations only a minor contribution to the oscillator strength arises from the 2 ⌺, 2 ⌬, and 4 ⌺ excited states which result from perpendicular transitions ͑⌬⍀ϭϮ1͒. 10 However, the observation of nonlimiting anisotropy parameters suggests that perpendicular transitions may constitute nearly one-third of the oscillator strength for channels 3 and 4, and perhaps channel 5. It is unlikely that this deviation from limiting anisotropy can be due to either lifetime or rotational depolarization effects.…”
Section: Shown Inmentioning
confidence: 99%
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“…Similar problems are also met with the floating occupation (FO) semiempirical SCF-CI method set up by Granucci et al [2]. The FO-SCF-CI is an inexpensive alternative to state average (SA) MCSCF for the balanced determination of two or more electronic states, and can be also applied in the ab initio framework [13]. In SA-MCSCF calculations, often used in ab initio multistate molecular dynamics, a further source of discontinuities in the solution is the occurrence of root-switching, i.e.…”
Section: Introductionmentioning
confidence: 95%
“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14] and references therein), knowledge about other Group 16 monohalides is very poor. Among sulphur monohalides, only the lightest SF radical is mentioned in the Huber-Herzberg compendium [15], and even in this case the spectroscopic data reported are far from complete and the assignment of the only known excited state as A'II is not reliable.…”
Section: Introductionmentioning
confidence: 99%