Ground and excited states of BF3+. Coupled cluster and density functional studies

Grein, Friedrich

doi:10.1016/j.chemphys.2013.07.002

Cited by 2 publications

(21 citation statements)

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“…Many cases have been discussed in the literature [2]. Recently studied by the present author were trioxides with 22 and 23 valence electrons (VEs), such as CO 3 and NO 3 [3], and the series of cations from BF 3 + to GaBr 3 + [4,5]. In the present paper, the anions from CF 4 − to GeBr 4 − with 33 VEs will be considered, all being tetrahedral in their highest symmetry.…”

Section: Introductionmentioning

confidence: 97%

“…Recently studied by the present author were trioxides with 22 and 23 valence electrons (VEs), such as CO 3 and NO 3 [3], and the series of cations from BF 3 + to GaBr 3 + [4,5]. In the present paper, the anions from CF 4 − to GeBr 4 − with 33 VEs will be considered, all being tetrahedral in their highest symmetry. They are isovalent with the well-researched radicals PF 4 [6] and PCl 4 [7], both of which have C 2v minima.…”

Section: Introductionmentioning

confidence: 97%

“…CF 4 is a potent greenhouse gas and accumulates in the atmosphere. Studies on the interaction of CF 4 with electrons have been reviewed by Christophorou et al [8,9].…”

Section: Introductionmentioning

confidence: 99%

“…In the present paper, the anions from CF 4 − to GeBr 4 − with 33 VEs will be considered, all being tetrahedral in their highest symmetry. They are isovalent with the well-researched radicals PF 4 [6] and PCl 4 [7], both of which have C 2v minima.…”

Section: Introductionmentioning

confidence: 99%

“…The neutral tetrafluorides CF 4 , SiF 4 and GeF 4 are used in the semiconductor and fibre optics industries. CF 4 is a potent greenhouse gas and accumulates in the atmosphere.…”

Section: Introductionmentioning

confidence: 99%

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Structure and properties of the anions MF₄⁻, MCl₄⁻and MBr₄⁻(M = C, Si, Ge)

Grein

2014

Molecular Physics

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Density functional theory (DFT), Møller-Plesset (MP2) and coupled cluster with single and double substitutions including non-iterative triple excitations (CCSD(T)) calculations on the anions MX 4 − , with M = C, Si, Ge and X = F, Cl, Br, show that GeF 4 − , SiCl 4 − , GeCl 4 − and SiBr 4 − prefer a C 2v conformation, but CCl 4 − is an elongated C 3v structure. CBr 4 − has T d symmetry in MP2, but is slightly more stable in elongated C 3v form with DFT and CCSD(T). GeBr 4 − has T d symmetry. CF 4 − and SiF 4 − are unstable with respect to loss of an electron. Vertical electron affinities (EAs) are negative also for CCl 4 and SiCl 4 , and close to zero for GeF 4 and SiBr 4 . Adiabatic EAs range from 0.47 eV for SiCl 4 to 1.78 eV for GeBr 4 . The lowest excited states at T d symmetry are 2 T 2 resonances with energies of 2.1-3.5 eV, resulting from excitation of the a 1 singly occupied molecular orbital to vacant t 2 orbitals. Vertical excitation energies (VEEs) and vibrational frequencies are given for the most stable anionic geometries. Comparison with experimental VEEs for CCl 4 − is made. From dissociation energies of MX 4 , MX 4 − , MX 3 and MX 3 − , appearance energies of X − , MX 3 − , X 2 − and MX 2 − were calculated. Most were found to be in reasonable agreement with experimental values. Theoretical spin densities and g-factors have been compared with experimental results available for CCl 4 − , SiCl 4 − and GeCl 4 − .

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Section: Introductionmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 97%

“…CF 4 is a potent greenhouse gas and accumulates in the atmosphere. Studies on the interaction of CF 4 with electrons have been reviewed by Christophorou et al [8,9].…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…The neutral tetrafluorides CF 4 , SiF 4 and GeF 4 are used in the semiconductor and fibre optics industries. CF 4 is a potent greenhouse gas and accumulates in the atmosphere.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations