A new interpretation of the photoelectron spectrum of VSi 4 −  cluster by density functional theory and multiconfigurational CASSCF/CASPT2 calculations

Tran, Xuan Mai Thi; Nguyen, Minh Thao; Tho, Nguyen Huu; Tran, Quoc Tri

doi:10.1016/j.cplett.2017.10.049

Cited by 13 publications

(17 citation statements)

References 36 publications

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“…The active space with 15 orbitals has been proven to be sufficient to study the lowlying states of VGe −/0 , VSi 3 -/0 , and VSi 4 -/0 clusters. [2,3,11] Also, most of the computer systems can handle CASSCF/CASPT2 calculations with a maximum of 15 orbitals in the active space.…”

Section: Methodsmentioning

confidence: 99%

“…Vanadium doped silicon clusters have been extensively investigated because of their potential applications as building blocks for nanomaterials. [1][2][3][4][5][6] The geometrical and electronic structures of VSi 0/−/+ clusters were studied by both experimental and theoretical methods. [1,7] For VSi cluster, the ground state was determined to be 2 ∆ by electron spin resonance spectra.…”

Section: Introductionmentioning

confidence: 99%

“…The CASSCF/CASPT2 method has been known to be sufficient to study the low-lying electronic states of transition metal-containing clusters. [2,3] The potential energy profiles of the electronic states of VSi 0/−/+ clusters were built with the CASPT2 single-point energies. Based on the potential energy profiles, the relative energies, bond distances, and vibrational frequencies of the electronic states of VSi 0/−/+ clusters were computed.…”

Section: Introductionmentioning

confidence: 99%

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An investigation on the electronic structures of diatomic VSi^0/−/+ clusters by CASSCF/CASPT2 method

Thao

Hạnh

Tuan

et al. 2018

Vietnam Journal of Chemistry

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Multiconfigurational CASSCF/CASPT2 method is carried out to investigate the geometrical and electronic structures of diatomic VSi0/−/+ clusters. The potential energy profiles of the electronic states are built based on the CASPT2 single‐point energies. From the potential energy profiles, the bond distances, vibrational frequencies, and relative energies of the electronic states are determined. The ionization energy and electron affinity of the neutral cluster are calculated. All the results presented in this work are important to explain the spectroscopic data of VSi0/−/+ clusters

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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An investigation on the electronic structures of diatomic VSi^0/−/+ clusters by CASSCF/CASPT2 method

Thao

Hạnh

Tuan

et al. 2018

Vietnam Journal of Chemistry

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“…In the case of the VSi 4 −/0 cluster, the pure GGA BP86 and PBE functionals provide an appropriate relative energy order for the electronic states. 16 In contrast, the hybrid B3LYP and PBE0 functionals underestimate the energies of the high spin states. Therefore, to apply DFT for a specific chemical system, the exchange-correlation functional should be chosen carefully.…”

Section: Introductionmentioning

confidence: 99%

“…In many cases, the relative energies of the electronic states depend on the exchange-correlation functional. In the case of the VSi 4 –/0 cluster, the pure GGA BP86 and PBE functionals provide an appropriate relative energy order for the electronic states . In contrast, the hybrid B3LYP and PBE0 functionals underestimate the energies of the high spin states.…”

Section: Introductionmentioning

confidence: 99%

Electronic States of CoSi_n^–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Tran

2021

J. Phys. Chem. A

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Density matrix renormalization group-CASPT2 (DMRG-CASPT2), CASPT2, and density functional theory are employed to describe the complicated geometrical and electronic structures of CoSi n –/0/+ (n = 1–3) clusters. The active spaces of DMRG-CASPT2 are extended to 23 orbitals. The DMRG-CASPT2 method with such large active spaces is reasonable to provide highly accurate relative energies of the electronic states. The pure BP86, PBE, and TPSS functionals appear to be suitable to compute the relative energies of the electronic states of cobalt-doped silicon clusters. The leading configurations, bond distances, vibrational frequencies, normal modes, and relative energies of the electronic states are reported. The electron detachment energies of the removals of one electron from the anionic and neutral clusters are estimated. All six bands in the photoelectron spectrum of CoSi3 – are interpreted based on the computed electron detachment energies and Franck–Condon factor simulations.

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Spin State Energetics of VGe_n^−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra

Tran

2018

J Comput Chem

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The geometrical structures, electron leading configurations, and relative energies of the low-lying states of VGe (n = 5-7) clusters have been investigated with density functional theory and CASSCF/CASPT2 method. The pure GGA BP86 functional gave almost the same relative energy order for the low-lying states as the CASPT2 method. At the BP86 and CASPT2 levels, the ground states of VGe (n = 5-7) clusters were proposed to be the A and A of A-VGe , A″ and A″, A' ( E ) of A-VGe , and A' and A' of A-VGe isomers. The adiabatic and vertical detachment energies (ADEs and VDEs) of the detachments of one electron from several orbitals of the anionic ground states were reported at the CASPT2 level. The calculated ADEs and VDEs corresponded well with the experimental values as observed in the 266 nm anion photoelectron spectra. © 2018 Wiley Periodicals, Inc.

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A new interpretation of the photoelectron spectrum of VSi 4 − cluster by density functional theory and multiconfigurational CASSCF/CASPT2 calculations

Cited by 13 publications

References 36 publications

An investigation on the electronic structures of diatomic VSi^0/−/+ clusters by CASSCF/CASPT2 method

An investigation on the electronic structures of diatomic VSi^0/−/+ clusters by CASSCF/CASPT2 method

Electronic States of CoSi_n^–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Spin State Energetics of VGe_n^−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra

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A new interpretation of the photoelectron spectrum of VSi 4 − cluster by density functional theory and multiconfigurational CASSCF/CASPT2 calculations

Cited by 13 publications

References 36 publications

An investigation on the electronic structures of diatomic VSi0/−/+ clusters by CASSCF/CASPT2 method

An investigation on the electronic structures of diatomic VSi0/−/+ clusters by CASSCF/CASPT2 method

Electronic States of CoSin–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Spin State Energetics of VGen−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra

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An investigation on the electronic structures of diatomic VSi^0/−/+ clusters by CASSCF/CASPT2 method

An investigation on the electronic structures of diatomic VSi^0/−/+ clusters by CASSCF/CASPT2 method

Electronic States of CoSi_n^–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Spin State Energetics of VGe_n^−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra