Electronic States of TlX (X = As, Sb, Bi):  A Configuration Interaction Study

Chattopadhyay, Asis Kumar; Das, Kalyan Kumar

doi:10.1021/jp048398z

Cited by 20 publications

(6 citation statements)

References 37 publications

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“…Finally, in the same figure the Q el values for a number of group 13-group 15 isoelectronic diatomics with the intragroup 14 species are also included, as obtained by using thelevels reported in a series of theoretical papers based on the multireference single double configuration interaction ͑MRS-DCI͒ approach by Das and co-workers. [57][58][59][60][61][62][63][64][65] In Fig. 2, in accordance with the considerations made previously, the decrease in the partition function for the heavier molecules as a consequence of the increase of the spin-orbit splitting is quite apparent.…”

Section: Moleculesupporting

confidence: 89%

The dissociation energy of the new diatomic molecules SiPb and GePb

Ciccioli

Gigli

Meloni

et al. 2007

The Journal of Chemical Physics

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The diatomic molecules SiPb and GePb were for the first time identified by producing high temperature vapors of the constituent pure elements in a "double-oven-like" molecular-effusion assembly. The partial pressures of the atomic, heteronuclear, and homonuclear gaseous species observed in the vapor, namely, Si, Ge, Pb, SiPb, GePb, Pb2, Gen, and Sin (n=2-3), were mass-spectrometrically measured in the overall temperature ranges 1753-1961 K (Ge-Pb) and 1992-2314 K (Si-Pb). The dissociation energies of the new species were determined by second- and third-law analyses of both the direct dissociation reactions and isomolecular exchange reactions involving homonuclear molecules. The selected values of the dissociation energies at 0 K (D0 degrees) are 165.1+/-7.3 and 141.6+/-6.9 kJ/mol, respectively, for SiPb and GePb, and the corresponding enthalpies of formation (DeltafH0 degrees) are 476.4+/-7.3 and 419.3+/-6.9 kJ/mol. The ionization efficiency curves of the two species were measured, giving the following values for the first ionization energies: 7.0+/-0.2 eV (SiPb) and 7.1+/-0.2 eV (GePb). A computational study of the species SiPb and GePb was also carried out at the CCSD(T) level of theory using the relativistic electron core potential approach. Molecular parameters, adiabatic ionization energies, adiabatic electron affinities, and dissociation energies of the title species were calculated, as well as the enthalpy changes of the exchange reactions involving the other Pb-containing diatomics of group 14. Finally, a comparison between the experimental and theoretical results is presented, and from a semiempirical correlation the unknown dissociation energies of the SiSn and PbC molecules are predicted as 234+/-7 and 185+/-11 kJ/mol, respectively.

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Section: Moleculesupporting

confidence: 89%

The dissociation energy of the new diatomic molecules SiPb and GePb

Ciccioli

Gigli

Meloni

et al. 2007

The Journal of Chemical Physics

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“…Triple Bonds between Bismuth and Group 13 Elements: Theoretical Designs and Characterization http://dx.doi.org/10.5772/67220 [36,[70][71][72]. This strongly implies that the central group 13 element (E 13 ) and bismuth in the RʹE 13 ≡BiRʹ (Rʹ = Tbt, Ar*, SiMe(SitBu 3 ) 2 , and SiiPrDis 2 ) species are triply bonded.…”

Section: Large Ligands On Substituted Rʹe 13 ≡Birʹmentioning

confidence: 99%

Triple Bonds between Bismuth and Group 13 Elements: Theoretical Designs and Characterization

Lu¹,

Mei²,

Su³

et al. 2017

Recent Progress in Organometallic Chemistry

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“…Balasubramanian and co-workers investigated Ga x As y , 20 Ga x P y , 21,22 In x P y , 23,24 Al x P y , 25 Ga x N y , 26 and In x N y . 11,27 Das and co-workers studied GaAs, 28 GaP, 29 InSb, 30 GaSb, 31 InP, 32 InAs, 33 GaBi, 34 InBi, 35 AlSb, 36 TlAs, 37 TlSb, 37 and TlBi. 37 These studies have demonstrated that the ground and low-lying electronic states of these species have significant electron correlation and are multireference in nature.…”

Section: Introductionmentioning

confidence: 99%

Matrix isolation ESR and theoretical studies of metal phosphides

Fuller

Chandler

Davis

et al. 2010

The Journal of Chemical Physics

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The ZnP, (67)ZnP, CdP, (111)CdP, and (113)CdP radicals have been formed by laser ablation of the metal with GaP pressed into the metal surface, isolated in an inert neon matrix at 4.3 K and their electronic structure was established using electron spin resonance spectroscopy. The following magnetic parameters were determined experimentally for ZnP/(67)ZnP, g(⊥)=1.9982(2), A(⊥)(P)=111(6) MHz, A(⊥)((67)Zn)=160(2) MHz, and D=-29 988(3) MHz and estimates were made for the following ZnP/(67)ZnP magnetic parameters: g(∥)=1.9941(2), A(∥)(P)=-5(6) MHz, and A(∥)((67)Zn)=180(50) MHz. The following magnetic parameters for CdP/(111)CdP/(113)CdP were determined experimentally: g(⊥)=1.9963(2), A(⊥)(P)=97(3) MHz, A(⊥)((111)Cd)=862(3) MHz, and A(⊥)((113)Cd)=902(3) MHz. Evidence for the formation of the MgP radical was also obtained and an approximate hyperfine coupling constant of A(⊥)(P)=157(6) MHz was determined. The low-lying electronic states of ZnP and MgP were also investigated using the multiconfigurational self-consistent field technique. Potential energy surfaces, binding energies, optimized bond lengths, energy separations, and dissociation energies have been determined. Both radicals are found to have (4)Σ(-) ground states with a leading configuration at r(e) of 10σ(2)11σ(2)5π(1)5π(1)12σ(1) for ZnP and 7σ(2)8σ(2)3π(1)3π(1)9σ(1) for MgP. Significant mixing to this state is calculated for MgP.

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Electronic States of TlX (X = As, Sb, Bi): A Configuration Interaction Study

Cited by 20 publications

References 37 publications

The dissociation energy of the new diatomic molecules SiPb and GePb

The dissociation energy of the new diatomic molecules SiPb and GePb

Triple Bonds between Bismuth and Group 13 Elements: Theoretical Designs and Characterization

Matrix isolation ESR and theoretical studies of metal phosphides

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