Asymptotics of many-electron wavefunctions and calculation of tunnel transitions

Ivanov, G. K.; Kozhushner, M. A.

doi:10.1016/0301-0104(93)85116-p

Cited by 21 publications

(8 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The method of calculation of one-electron tunneling transition probabilities in the many-electron system have been formulated in Ref. 28. Coulombic interactions and the exchange effects are important in this theory.…”

Section: Calculation Methods Of Transition Amplitudementioning

confidence: 99%

Temperature dependence of cryochemical H-tunneling reactions

Ivanov

Kozhushner

Трахтенберг

2000

The Journal of Chemical Physics

View full text Add to dashboard Cite

The temperature dependence of tunneling transition of the atomic particle in solids is studied near absolute zero. The different mechanisms of the temperature dependence are considered. They are the medium reorganization, the potential barrier parameters modulation, and the under-barrier friction The nonadiabatic effects are also considered. The rate constant K is described by formula ln K=ln K0+C4T4+C5T5+C6T6+C8T8 at low temperatures. It was conducted through the comparison of theory with the experimental data from the article of Kumada et al. [Chem. Phys. Lett. 261, 463 (1996)]. It turned out that good agreement takes place if one takes into account the quantum properties of the hydrogen crystal with the assumption of the dominated role of medium reorganization.

show abstract

Section: Calculation Methods Of Transition Amplitudementioning

confidence: 99%

Temperature dependence of cryochemical H-tunneling reactions

Ivanov

Kozhushner

Трахтенберг

2000

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…This parameter is the inverse product of the orbital exponent of the valence electrons, ~, and the interatomic distance, R. In the atom-molecule case, the situation becomes more difficult; the use of the small parameter 1/(.~R) in developing a perturbation approach is hampered by a considerable deviation of the unperturbed diatom system from the spherical symmetry of the asymptotic interaction of an electron with the atomic core. The only simplification which can be expected here is related to the use of the semi-classical propagators [18] which connect the portions of the wave functions localized in the classically allowed and classically forbidden regions of the configuration space of electrons. However, in anticipation of a comprehensive asymptotic theory for the atom-diatom exchange interaction, one can still use some general ideas of the asymptotic approach developed for the case of atomatom interaction.…”

Section: Resultsmentioning

confidence: 99%

“…replaced by their ab initio counterparts from (18) we arrive at a certain quantity, which, according to the asymptotic method, has the meaning of the off-diagonal matrix element, but will in general not be equal to the ab initio value V~ of this matrix element. We designate it here by the symbol VZA,,to emphasize the difference from V(X, A') and from V1.…”

Section: Now If the Quantities V(z) V(a") And V(a') In (17) Arementioning

confidence: 99%

“…However, a practical difficulty arises here from the loss of spherical symmetry of a potential acting on a remote molecular electron. As a result, a general approach [18] looks quite complicated. Therefore, some applications of the asymptotic method to specific problems of atomdiatom collisions [19 23] have resorted to a simplified version of the asymptotic theory.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Test of the asymptotic method as applied to atom-diatom interaction potentials

Nikitin

Ottinger²,

Shalashilin

1996

Z Phys D - Atoms, Molecules and Clusters

View full text Add to dashboard Cite

Abstract. The accuracy of the asymptotic method in calculating long-range atom-diatom exchange interactions is tested for two sample systems. In both cases high-quality ab initio results are available for comparison. As a first example, the energy splitting between the A' and A" surfaces arising from Ott(X2II) + Ar were expressed analytically in terms of asymptotic parameters of the O and Ar atoms. The agreement with the calculated ab initio quantity is very good for a range of interatomic distances and different angles of approach. Secondly, for the system CN + He, the diabatic off-diagonal matrix element VZA, between two diabatic A' potential energy surfaces arising from CN(X2Z+)+tte and CN(AZH)+He is considered. Using the asymptotic approach, this element can be expressed in terms of the three diagonal matrix elements for CN(X and A) + He which are known ab initio. The resulting values of VzA, are found to be in very good agreement with the directly ab initio calculated coupling matrix element over a wide range of CN-He geometries.

show abstract

“…It means that this molecule is inside the asymptotic region of the tunneling electron's wave function. 31 The simultaneous calculation of the values of the wave function in the main region of electron localization and in the remote asymptotic region by some quantum-chemical method seems to be impossible, particularly, for the complicated many-electron systems. In this case the influence of the intermediate particle on tunneling transition amplitude, and, consequently, on the current, can be described as electron sub-barrier scattering on this particle.…”

Section: Introductionmentioning

confidence: 99%

Multicenter scattering theory of mediator effect in electron tunneling transitions

Bolgov

Kozhushner

Muryasov

et al. 2003

The Journal of Chemical Physics

View full text Add to dashboard Cite

Effects of inelastic scattering on direct tunneling gate leakage current in deep submicron metal-oxide-semiconductor transistors Electron tunneling through water layers: Effect of layer structure and thicknessThe theory of the ''bridge'' effect, i.e., electron tunneling with the participation of intermediate particles, is developed. It is shown and proved that the general incorrectness of the approach that operates with the restricted basis of the bound states on the bridge particles to obtain a subbarrier electron Green's function. This approach is adequate only in the energy region near the bound energy of the bridge centers at the large center-to-center distances. Our theory is based on the concept of multiple subbarrier scattering of tunneling electron on the intermediate particles. The regular method of the calculation of the energies of the collectivized bound states as the poles of the total scattering amplitude is developed. It is shown that the probability of the tunneling transition depends on the value and sign of the amplitude of electron subbarrier scattering on one particle, and this amplitude can be calculated by the variation-asymptotic method developed by the authors earlier. The bridge induced enhancement of the tunneling probability depends exponentially on the length of the bridge, the exponent rises with modulus of the tunneling energy, i.e., with energy decreasing. Such enhancement is possible also in the absence of the bound states on the bridge. Two modes of the tunneling transitions, adiabatic, and nonadiabatic ones, are considered.

show abstract

Asymptotics of many-electron wavefunctions and calculation of tunnel transitions

Cited by 21 publications

References 10 publications

Temperature dependence of cryochemical H-tunneling reactions

Temperature dependence of cryochemical H-tunneling reactions

Test of the asymptotic method as applied to atom-diatom interaction potentials

Multicenter scattering theory of mediator effect in electron tunneling transitions

Contact Info

Product

Resources

About