Millimeter-Wave Spectroscopy of Sulfur Dichloride

Bizzocchi, L.; Cludi, L.; Esposti, C. Degli; Giorgi, Alessandro De

doi:10.1006/jmsp.2000.8223

Cited by 12 publications

(7 citation statements)

References 10 publications

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“… a Reference . b T 0 , refs − . c r 0 , ref . d Reference . e Reference . T e , T v , and singlet–triplet gap ( E S – E T ) are in units of kcal/mol.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF₂, SFCl, and SCl₂

Leiding

Dunning

2012

J. Phys. Chem. A

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In previous work, we reported that the lowest-lying excited states of SF, SCl, SF(2), SFCl, and SCl(2) have recoupled pair bonds. In this study, we examine the analogous low-spin states--the (2)Σ(-) and (2)Δ states of SF and SCl and the excited singlet states of SF(2), SCl(2), and SFCl--which also possess recoupled pair bonds. In contrast to the excited states treated previously, the states studied in the present work have the same spin multiplicities as their respective ground states and are thus potentially observable via electronic excitation. Of particular interest are the minima on the (1)A″ potential energy surface of SFCl corresponding to bond-stretch isomers analogous to those found on the (3)A″ surface. In addition, we discovered that the first two excited states ((1)A″) accessible via vertical excitations from the ground state of SFCl have the electronic structure of the bond-stretch isomers. Thus, electronic excitation spectroscopic studies of SFCl could reveal a signature of the bond-stretch isomers. We will also present limited data on the lowest singlet Rydberg states of the triatomic species. Calculations were performed at the MRCI+Q/aug-cc-pV(Q+d,5+d)Z levels of theory.

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“… a Reference . b T 0 , refs − . c r 0 , ref . d Reference . e Reference . T e , T v , and singlet–triplet gap ( E S – E T ) are in units of kcal/mol.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF₂, SFCl, and SCl₂

Leiding

Dunning

2012

J. Phys. Chem. A

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“…Ground-state SCl 2 is the best experimentally studied species of the SCl n series. Vibrational − and rotational − spectra have been measured. In addition, the ground state of SCl 2 has been studied by electron diffraction, , photoelectron spectroscopy, − and photoionization mass spectrometry. − SCl 2 has also been the subject of high-level RCCSD(T) calculations. − …”

Section: Resultsmentioning

confidence: 99%

Bonding in SCl_n (n = 1−6): A Quantum Chemical Study

Leiding

Dunning

2011

J. Phys. Chem. A

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Following a previous study of bonding and isomerism in the SF(n) and singly chloro-substituted SF(n-1)Cl (n = 1-6) series, we describe bonding in the ground and low-lying excited states of the completely substituted series, SCl(n) (n = 1-6). All structures were characterized at least at the RCCSD(T)/aug-cc-pV(Q+d)Z level of theory. Both differences and similarities were observed between SCl(n) and our previous results on SF(n-1)Cl and SF(n). Several minimum structures that exist in SF(n) and SF(n-1)Cl are absent in SCl(n). For example, the optimized structure of SCl(2)((3)A(2)) is a transition state in C(s) symmetry, whereas the analogous states are minima in SF(n) and SF(n-1)Cl. Second, we found a continuation of a trend discovered in the SF(n-1)Cl series, where Cl substitution has a destabilizing effect that weakens bonds with respect to SF(n). This effect is much stronger in the SCl(n) series than it is in the SF(n-1)Cl series, which is why SCl(2) is the most stable observed species in the family and why SCl(4), SCl(5), and SCl(6) are unstable (SCl(n-2) + Cl(2) additions are endothermic for n = 4-6).

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“…Since the sample was known to contain residual SCl 2 the measurements were commenced only once SCl 2 was removed by pumping and no rotational lines of that molecule [17] were visible. The spectra were taken at two temperatures of the absorption cell: 25 and 180°C.…”

Section: The Millimeter Wave Measurementsmentioning

confidence: 99%

Comprehensive analysis of the FASSST rotational spectrum of S(CN)2

Kisiel

Dorosh

Winnewisser

et al. 2007

Journal of Molecular Spectroscopy

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Millimeter-Wave Spectroscopy of Sulfur Dichloride

Cited by 12 publications

References 10 publications

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF₂, SFCl, and SCl₂

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF₂, SFCl, and SCl₂

Bonding in SCl_n (n = 1−6): A Quantum Chemical Study

Comprehensive analysis of the FASSST rotational spectrum of S(CN)2

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Millimeter-Wave Spectroscopy of Sulfur Dichloride

Cited by 12 publications

References 10 publications

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF2, SFCl, and SCl2

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF2, SFCl, and SCl2

Bonding in SCln (n = 1−6): A Quantum Chemical Study

Comprehensive analysis of the FASSST rotational spectrum of S(CN)2

Contact Info

Product

Resources

About

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF₂, SFCl, and SCl₂

Theoretical Studies of the Excited Doublet States of SF and SCl and Singlet States of SF₂, SFCl, and SCl₂

Bonding in SCl_n (n = 1−6): A Quantum Chemical Study