Two-state linear curve crossing problems revisited. IV. The best analytical formulas for scattering matrices

Chaoyuan Zhu*, Hiroki Nakamura

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

61 Scopus citations

Abstract

Based on the achievements of the previous three papers of this series, the best working formulas for scattering matrix are obtained for both the Landau-Zener (LZ) and the nonadiabatic tunneling (NT) case: two formulas valid at b 2 ≥0 and b 2 ≤0 in the LZ case, and three formulas valid at b 2 ≤-1, -1≤b 2 ≤1 and b 2 ≥1 in the NT case, where b 2 represents the effective energy. Simple and compact formulas which work far better than the LZ formula are proposed for nonadiabatic transition probability by one passage of crossing point for both the LZ and NT cases. Furthermore, compact expressions are derived, for the first time, for the nonadiabatic tunneling probability at b 2 ≤1, i.e., at energies lower than the bottom of the upper adiabatic potential. All the formulas proposed here can be usefully utilized at any coupling strength, namely the validity range has been very much expanded compared to the previous formulas by employing certain empirical corrections. Besides, these formulas have convenience to enable an extension to general curved potentials.

Original languageEnglish
Pages (from-to)4855-4866
Number of pages12
JournalThe Journal of chemical physics
Volume101
Issue number6
DOIs
StatePublished - 15 Sep 1994

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