The ground-state potential curve for F2

Blomberg, Margareta R. A.; Siegbahn, Per E. M.

doi:10.1016/0009-2614(81)85315-8

Cited by 52 publications

(6 citation statements)

References 25 publications

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“…The spin-orbitals for the construction of the configuration state functions (CSF) are taken from a CASSCF calculation on the neutral fluorine molecule. The configuration space is equivalent to that used by Blomberg and Siegbahn in a calculation denoted as MC 178 [11]. A similar technique was used by Sommerfeld et al for N − 2 [5].…”

Section: Computational Detailsmentioning

confidence: 99%

“…The atomic orbital basis set used in our calculation consists of two parts. One part, which describes the inner region of the wavefunction, is the standard Dunning basis set (10s6p/5s4p) for a fluorine atom [10] augmented by two uncontracted d functions and one uncontracted f function, with exponents equivalent to those of basis B in [11] (i.e. 3.14 and 0.81 au for the d-function and 1.8 au for the f-function).…”

Section: Computational Detailsmentioning

confidence: 99%

“…We did not recompute the potential energy curve of the ground state F 2 , but rather took the curve (MC 178/basis B) computed by Blomberg and Siegbahn [11], which corresponds well with the experimental values for the equilibrium distance and dissociation energy.…”

Section: L553mentioning

confidence: 99%

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Potential energy curve of the X²Sigma_u⁺resonance state of F₂^-computed by CAP/CI

Ingr

Meyer²,

Cederbaum³

1999

J. Phys. B: At. Mol. Opt. Phys.

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Calculations of resonance energies and widths of the X 2u+ state of F2- were carried out. Configuration interaction was used to solve the Schrödinger equation for a molecular electronic Hamiltonian augmented by a complex absorbing potential (CAP/CI). Several technical aspects of this method are briefly discussed. The crossing point of the anionic curve of this state with the ground state of F2 is determined as the point where the resonance width vanishes. Based on this, the electron affinity of atomic fluorine is reproduced with satisfactory precision. Finally, our results are compared to those of several preceding studies and an outlook to further continuation of this project is given.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

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Potential energy curve of the X²Sigma_u⁺resonance state of F₂^-computed by CAP/CI

Ingr

Meyer²,

Cederbaum³

1999

J. Phys. B: At. Mol. Opt. Phys.

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“…Although Das and Wahl were able to obtain good results using a carefully selected multiconfiguration wave function, accurate results from a reasonably systematic approach were not obtained until it was possible to carry out complete active space (CAS) SCF and large scale multireference CI (MRCI) treatments. Blomberg and Siegbahn carried out such a treatment and reviewed earlier efforts on F 2 . They noted that the MCSCF treatments alone gave surprisingly accurate results for a range of properties, provided that the active orbital space included the important orbitals.…”

Section: Introductionmentioning

confidence: 99%

Normal-Valent ClO_nX Compounds for n = 2, 3 and X = Cl, H: An MCSCF Investigation

Phillips

Quelch

1996

J. Phys. Chem.

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A series of normal-valent compounds of potential interest with respect to atmospheric chlorine chemistry have been investigated using MCSCF ab initio methods with a good basis set. Comparisons of total energies of the compounds of interest with those of the radical precursors for complete active space wave functions including the bonding and antibonding orbitals of the molecules and the open shell orbitals of the radicals indicate that HOOCl, HOOOCl, and ClOOOCl are stable. Similar results for the compounds HOOH, ClOOCl, and HOOOH, which have been the subject of experimental or previous, more comprehensive, theoretical investigations, are presented for comparison. The predictions of stability for HOOCl and HOOOCl are of particular interest. HOOCl, which is the logical intermediate in the forward and backward reactions between HO + ClO and HOO + Cl, may be stabilized under some atmospheric and laboratory conditions. The role of HOOCl as an intermediate and the fact that the HOOCl adduct might be stabilized in certain parts of the stratosphere were suggested previously by Weissman et al. Also, Stimpfle et al. discussed HOOOCl as a possible intermediate in the HOO + ClO reaction but concluded on the basis of Benson's group additivity rules that its dissociation energy was probably too small for the molecule to be stable. The present results indicate that HOOOCl is sufficiently stable to be formed under some stratospheric conditions. At the MCSCF level of theory, HOOCl is predicted to have an electronic binding energy intermediate between those of ClOOCl and HOOH, while HOOOCl and ClOOOCl are predicted to have binding energies similar to that of ClOOCl.

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“…Accurate theoretical treatment of F2 is known to be difficult (Berkowitz and Wahl 1973, Jonsson et af 1981, Blomberg and Siegbahn 1981. The difficulty can be understood on the basis of the Lewis formula (Lewis 1966) for F2:…”

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confidence: 99%

Quantum field theoretical methods in chemically bonded systems

Sorensen¹,

England²,

Silver³

1989

J. Phys. B: At. Mol. Opt. Phys.

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Calculations of potential-energy curves based on a field-theoretic model of chemical bonding are reported for H,, F,, LiH, FH, and N,. All interactions are represented by Feynman diagrams. Conservation principles are incorporated as side conditions. A sum of Hartree, exchange, and pairing interactions, plus any terms from the side conditions, is used to set up an effective 1-particle potential and model Hamiltonian. The solutions to the potential are determined self-consistently. Many-body interactions are added as perturbative corrections expressed as scattering events among the 1-particle solutions. The resulting model, termed BCSLN after Bardeen, Cooper, Schrieffer, Lipkin, and Nogami, gives results which are in good agreement with experiment when many-body processes are included through third order.Landau (Nozihres 1964, ch 1) was the first to recognise that quantised many-body systems may be described with quasiparticles and elementary excitations which interact weakly compared to bare particles and fields. A microscopic model of these can be derived with the methods of quantum field theory (second quantisation). The model provides a unified theory which is formulated as a simple (but non-trivial) extension of ordinary non-relativistic 1-particle quantum theory (Scadron 1979). It is called many-body perturbation theory ( MBFT) (Inkson 1984).If MBPT is convergent, the total interaction can be divided into strong and weak parts without changing the final answer (Nozihres 1964, pp 232-7 and 0 7.4.c). The strong and weak forces can then be handled differently (Inkson 1984, 00 6.6, 6.7 and 8.7). Strong forces are used to set up effective potentials which are analogous to the potentials of 1-particle theory except the equations of motion must be solved selfconsistently. Solutions to the effective-potential problem are optimal 1-particle-type approximations to the many-body motion, and this enables them to represent quasiparticles or oscillations of the field (elementary excitations). The effective 1-particle motion may or may not resemble the motion of free particles or oscillations. Weak forces are included as interactions among the quasiparticles or elementary excitations. These interactions are represented by non-redundant scattering diagrams known as Feynman diagrams ( FD). They include the so-called many-body interactions. The FD furnish an exact order-by-order series expansion for the many-body system in terms of such scattering processes. There are general rules for expressing the diagrams

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The ground-state potential curve for F2

Cited by 52 publications

References 25 publications

Potential energy curve of the X²Sigma_u⁺resonance state of F₂^-computed by CAP/CI

Potential energy curve of the X²Sigma_u⁺resonance state of F₂^-computed by CAP/CI

Normal-Valent ClO_nX Compounds for n = 2, 3 and X = Cl, H: An MCSCF Investigation

Quantum field theoretical methods in chemically bonded systems

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The ground-state potential curve for F2

Cited by 52 publications

References 25 publications

Potential energy curve of the X2Sigmau+resonance state of F2-computed by CAP/CI

Potential energy curve of the X2Sigmau+resonance state of F2-computed by CAP/CI

Normal-Valent ClOnX Compounds for n = 2, 3 and X = Cl, H: An MCSCF Investigation

Quantum field theoretical methods in chemically bonded systems

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Potential energy curve of the X²Sigma_u⁺resonance state of F₂^-computed by CAP/CI

Potential energy curve of the X²Sigma_u⁺resonance state of F₂^-computed by CAP/CI

Normal-Valent ClO_nX Compounds for n = 2, 3 and X = Cl, H: An MCSCF Investigation