Valence states of O2 Feynman's way

Sorensen, Thomas E.; England, Walter B.

doi:10.1080/00268979609482559

Cited by 5 publications

(11 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It has been applied with success to superconductivity 38, Secs. 10.2–10.6], where it turns out that additional corrections are unnecessary, and to chemical bonding of homopolar diatomics 39–41. It is also used in the present work.…”

Section: Discussionmentioning

confidence: 99%

“… b The average is defined for BCS functions made with HHF amplitudes 39, Sec. IIA for explicit construction.]…”

Section: Propagatorsmentioning

confidence: 99%

“…Perturbative corrections are Feynman diagrams. Two side conditions suffice for ground and excited states of molecules and ions 39–41. The state of interest (vacuum or zero‐point) is the state where all negative energy quasiparticles are occupied and no positive energy quasiparticles exist 7, p. 652].…”

Section: Introductionmentioning

confidence: 99%

“…Homopolar multiple bonding between first‐row atoms was used to develop quantum chemistry Feynman's way 39–41, 44–49. Results for ground, excited, and ionic states were found to approach limits of the chosen basis sets 39–41. ODLRO was diagonalized for each state of interest using a single set of probability amplitudes for all states of interest.…”

Section: Introductionmentioning

confidence: 99%

“…ODLRO for three‐electron bonds occurs in the biradical O 2 . Probability amplitudes are described by blocking ODLRO for two‐electron bonds on the average 39. For example, 1π

_{italicg}^{2}

in O 2 blocks half of the ODLRO between 1π u and 1π g in N 2 .…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Valence States of BeO Feynman's Way

Sorensen¹,

England²

2000

Int. J. Quant. Chem.

View full text Add to dashboard Cite

Energy curves are computed by adding a second‐order Feynman diagram to a zero of energy. Third order confirms the goodness of second order. The zero of energy includes charge transfer and polarization. It is an average of a limited configuration‐mixing model. Evaluation of diagrams requires one set of model orbitals for all valence states, one set of probability amplitudes for all valence states, and two parameters for each valence state. Parameters are evaluated with the zero of energy. Spectroscopic constants and excitation and dissociation energies approach limits of the chosen basis set. Average (maximum) errors between second order and experiment for X, a, A, and B are 0.9 (2.1) pm for Re; 17 (31) kJ/mol for De; 2 (6) kJ/mol for Te; 35 (45) cm−1 for ωe; and 9 (21) kJ/mol for T∞. Frequencies and bond distances for C do not match any calculated for a single state. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 259–279, 2000

show abstract

Section: Discussionmentioning

confidence: 99%

“… b The average is defined for BCS functions made with HHF amplitudes 39, Sec. IIA for explicit construction.]…”

Section: Propagatorsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…ODLRO for three‐electron bonds occurs in the biradical O 2 . Probability amplitudes are described by blocking ODLRO for two‐electron bonds on the average 39. For example, 1π

_{italicg}^{2}

in O 2 blocks half of the ODLRO between 1π u and 1π g in N 2 .…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Valence States of BeO Feynman's Way

Sorensen¹,

England²

2000

Int. J. Quant. Chem.

View full text Add to dashboard Cite

show abstract

Valence states of the cyano radical Feynman's way

Sorensen

England

2002

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Scaled Feynman diagrams are proposed as perturbative corrections to the total energy. The proposal is tested by calculating potential energy curves for the valence states of the cyano radical. Unique features of the valence state are part of the starting approximation. The latter is computed with a standard quantum chemical method. For a particular method, the scale is independent of the valence state. At each bond distance, one set of quasiparticles and Feynman diagrams is used for all valence states. Scaling will be useful whenever perturbative corrections can be expressed with Feynman diagrams. In the cyano radical, competition for the odd electron between the σ and π orbitals produces a variety of valence states. Many are quasidegenerate. The 16 states investigated here are doublets and quartets with triple bonds, double bonds, 'resonance' bonds, bonds intermediate to double and triple bonds, and bonds intermediate to single and double bonds. Energy curves and spectroscopic constants are reported for the lowest lying quartets and two or more lowest doublets of ± , , and symmetries, and also 1 2 symmetry. Inner and outer minima in the energy curve for 3 2 are assigned to H and G, respectively. A more accurate assignment of a 4 + is made. Relative to experiment, maximum (average) errors in bond distance, frequency, and the adiabatic excitation energy are 1.6 pm (1 pm), 60 cm −1 (50 cm −1 ), and 19 kJ/mol (5 kJ/mol), respectively. The error in the ground state dissociation energy is 11 kJ/mol. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 90: 516-533, 2002

show abstract

Optimal system-specific coherent states for excited state calculations of quantum systems

Chou

2021

Chemical Physics Letters

View full text Add to dashboard Cite

Valence states of O2 Feynman's way

Cited by 5 publications

References 0 publications

Valence States of BeO Feynman's Way

Valence States of BeO Feynman's Way

Valence states of the cyano radical Feynman's way

Optimal system-specific coherent states for excited state calculations of quantum systems

Contact Info

Product

Resources

About