Simple accurate coupled cluster results for the linear E⊗e pseudo-Jahn–Teller effect | Zendy

R. F. Bishop | Zendy; N. Davidson | Zendy; R. M. Quick | Zendy; D. M. van der Walt | Zendy

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Simple accurate coupled cluster results for the linear E⊗e pseudo-Jahn–Teller effect

Author(s) -

R. F. Bishop,

N. Davidson,

R. M. Quick,

D. M. van der Walt

Publication year - 2000

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1285806

Subject(s) - jahn–teller effect , coupled cluster , simple (philosophy) , transcendental equation , excited state , cluster (spacecraft) , transcendental number , chemistry , physics , atomic physics , quantum mechanics , mathematics , mathematical analysis , molecule , ion , computer science , differential equation , philosophy , epistemology , programming language

Using the coupled cluster method (CCM), we present a simple accurate calculation for the energies of the ground- and first excited states of the linear E⊗e Jahn–Teller and pseudo-Jahn–Teller Hamiltonians. From the solution of a single transcendental equation, we obtain results with a maximal error of 1.2%. These results are notably better than previous results obtained both via the CCM and other many-body approximations.

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