Article ; Online: A diabatization method based upon integrating the diabatic potential gradient difference.
Physical chemistry chemical physics : PCCP
2024
Abstract: In this work we develop a new scheme to construct a diabatic potential energy matrix (DPEM). We propose a diabatization method which is based on integrating the diabatic potential gradient difference to diabatize ... ...
Abstract | In this work we develop a new scheme to construct a diabatic potential energy matrix (DPEM). We propose a diabatization method which is based on integrating the diabatic potential gradient difference to diabatize adiabatic |
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Language | English |
Publishing date | 2024-04-24 |
Publishing country | England |
Document type | Journal Article |
ZDB-ID | 1476244-4 |
ISSN | 1463-9084 ; 1463-9076 |
ISSN (online) | 1463-9084 |
ISSN | 1463-9076 |
DOI | 10.1039/d4cp00375f |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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