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An efficient quantum mechanical method for radical pair recombination reactions

Abstract:

The standard quantum mechanical expressions for the singlet and triplet survival probabilities and product yields of a radical pair recombination reaction involve a trace over the states in a combined electronic and nuclear spin Hilbert space. If this trace is evaluated deterministically, by performing a separate time-dependent wavepacket calculation for each initial state in the Hilbert space, the computational effort scales as O(Z(2)log⁡Z), where Z is the total number of nuclear spin states...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1063/1.4972277

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Oxford college:
St Edmund Hall
Role:
Author
Publisher:
AIP Publishing Publisher's website
Journal:
Journal of Chemical Physics Journal website
Volume:
145
Issue:
24
Pages:
244101
Publication date:
2016-12-28
Acceptance date:
2016-12-03
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Source identifiers:
667803
Language:
English
Pubs id:
pubs:667803
UUID:
uuid:9f267d37-a6dd-4687-a526-82851b0e2b07
Local pid:
pubs:667803
Deposit date:
2017-01-02

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