Coupled cluster methods for autoionisation resonances

Sajeev, Y.; Ghosh, Aryya; Vaval, Nayana; Pal, Sourav

doi:10.1080/0144235x.2014.935585

Cited by 39 publications

(41 citation statements)

References 165 publications

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“…Recently, the methodologies based on coupled cluster theory of electron‐attachment (EA) framework have been developed; namely, CAP/symmetry‐adapted cluster‐configuration interaction (SAC‐CI) and CAP/equation‐of‐motion coupled cluster . The further applications of these methods or related theories have been performed for interesting physical processes; for instance, EA, ionization, and interatomic/intermolecular Coulombic decay …”

Section: Introductionmentioning

confidence: 99%

Projected CAP/SAC‐CI method with smooth Voronoi potential for calculating resonance states

2015

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The complex absorbing potential (CAP)/symmetry-adapted cluster-configuration interaction (SAC-CI) method has been combined with a smooth Voronoi potential, which was recently introduced in the extrapolation procedure, to locate π* resonance states of small- to medium-size molecules. Here, the projected CAP/SAC-CI method is combined with this potential and used to calculate the double-bond and heteroaromatic π* resonances of acetaldehyde, butadiene, glyoxal, pyridine, pyrazine, and furan. As observed in the pilot applications, the corrected η-trajectories provide a stable resonance energy and width or lifetime regardless of the size parameter (rcut ) of the smooth Voronoi potential. However, in general, the stabilization behavior of the trajectories is clearer for larger rcut values, which implies that the interaction of the CAP with the valence electrons is more advantageously addressed by a larger "cavity" size.

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Section: Introductionmentioning

confidence: 99%

Projected CAP/SAC‐CI method with smooth Voronoi potential for calculating resonance states

2015

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“…We keep the focus of this article limited to only bound anionic states. The study of quasibound or resonance states requires special techniques, the inclusion of which is outside the scope of the present study.…”

Section: Resultsmentioning

confidence: 99%

Bound anionic states of DNA and RNA nucleobases: An EOM‐CCSD investigation

Tripathi

Dutta

2018

Int J of Quantum Chemistry

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In this article, we have studied the bound anionic states of DNA and RNA nucleobases using the newly developed bt‐PNO‐EOM‐CCSD method and extended basis sets. All of the five nucleobases have a single bound anionic state, which is dipole bound in nature. The electron affinity corresponding to the dipole‐bound state is found to be extremely sensitive to the used basis set, and a proper agreement with the available experimental data requires a large basis set with a sufficient number of diffuse functions. Electron correlation plays a major role in stabilizing the bound anionic states of nucleobases. No valence‐bound anionic states are observed for any of the nucleobases.

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“…The details of this approach can be found in our previous publications (see Refs. [20][21][22] and the essential details pertaining to the computational results given in this communication are included in the supplementary material.…”

Section: Anti−bonding Chmentioning

confidence: 99%

“…With the advent of mathematical techniques based on the analytical continuation of the Hamiltonian to its non-L 2 eigen solutions, it has become possible to study the LEE induced resonant reactions of molecules in terms of a well-defined potential energy surface of the corresponding NIRS. 19,20 In these methods, the electronic states corresponding to the NIRS are obtained as stable, bound states like discrete eigen solutions of the analytically continued electronic Hamiltonian. 19 The existing many-electron ab initio quantum chemical methods offer a good route to solve the bound state like discrete eigen solutions of the analytically continued Hamiltonian.…”

Section: Anti−bonding Chmentioning

confidence: 99%

“…19 The existing many-electron ab initio quantum chemical methods offer a good route to solve the bound state like discrete eigen solutions of the analytically continued Hamiltonian. 20 Here, we have used continuum remover potential [20][21][22] within the framework of the equation-of-motion coupled cluster method as the analytically continued ab initio many-electron analytical method. The details of this approach can be found in our previous publications (see Refs.…”

Section: Anti−bonding Chmentioning

confidence: 99%

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Communication: Low-energy free-electron driven molecular engineering: In situ preparation of intrinsically short-lived carbon-carbon covalent dimer of CO

Davis

Sajeev

2017

The Journal of Chemical Physics

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Molecular modification induced through the resonant attachment of a low energy electron (LEE) is a novel approach for molecular engineering. In this communication, we explore the possibility to use the LEE as a quantum tool for the in situ preparation of short lived molecules. Using ab initio quantum chemical methods, this possibility is best illustrated for the in situ preparation of the intrinsically short-lived carbon-carbon covalent dimer of CO from a glyoxal molecule. The chemical conversion of glyoxal to the covalent dimer of CO is initiated and driven by the resonant capture of a near 11 eV electron by the glyoxal molecule. The resulting two-particle one-hole (2p-1h) negative ion resonant state (NIRS) of the glyoxal molecule undergoes a barrierless radical dehydrogenation reaction and produces the covalent dimer of CO. The autoionization electron spectra from the 2p-1h NIRS at the dissociation limit of the dehydrogenation reaction provides access to the electronic states of the CO dimer. The overall process is an example of a catalytic electron reaction channel.

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Coupled cluster methods for autoionisation resonances

Cited by 39 publications

References 165 publications

Projected CAP/SAC‐CI method with smooth Voronoi potential for calculating resonance states

Projected CAP/SAC‐CI method with smooth Voronoi potential for calculating resonance states

Bound anionic states of DNA and RNA nucleobases: An EOM‐CCSD investigation

Communication: Low-energy free-electron driven molecular engineering: In situ preparation of intrinsically short-lived carbon-carbon covalent dimer of CO

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