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Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2+.
- Source :
-
Molecular Physics . Jun2020, Vol. 118 Issue 12, p1-11. 11p. - Publication Year :
- 2020
-
Abstract
- By computing the non-adiabatic coupling terms and the adiabatic-to-diabatic transformation angle along closed contours in nuclear configuration space using the CASSCF method and the aug-cc-pVTZ basis set for the lowest three electronic states of HeH2+, we explore the conical intersection between states in near collinear and noncollinear geometries, particularly in the C2v geometry. [ABSTRACT FROM AUTHOR]
- Subjects :
- *POTENTIAL energy surfaces
*CONFIGURATION space
Subjects
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 118
- Issue :
- 12
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 144691422
- Full Text :
- https://doi.org/10.1080/00268976.2019.1683243