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Curl condition: Existence of sub‐Hilbert space for molecular species or chemical processes.
- Source :
- International Journal of Quantum Chemistry; 11/15/2023, Vol. 123 Issue 22, p1-15, 15p
- Publication Year :
- 2023
-
Abstract
- The "accuracy" of diabatic Hamiltonian matrix elements solely depends on the level of ab initio calculation and on the included set of coupled electronic manifold forming a "true" sub‐Hilbert space (SHS). If ab initio calculations are performed with enough accuracy, existence of SHS can be validated only when the Curl Condition attains zero within numerical precision. For the first time, we depict a theoretical and algorithmic formulation on the calculation of Curl Condition to demonstrate the existence of SHS on molecular processes or chemical reactions. [ABSTRACT FROM AUTHOR]
- Subjects :
- CHEMICAL species
AB-initio calculations
CHEMICAL processes
CHEMICAL reactions
Subjects
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 123
- Issue :
- 22
- Database :
- Complementary Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 172875998
- Full Text :
- https://doi.org/10.1002/qua.27212