Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2+

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DC Field	Value	Language
dc.contributor.author	Gupta, A.K.	-
dc.contributor.author	Dhindhwal, V.	-
dc.contributor.author	Sathyamurthy, N.	-
dc.date.accessioned	2020-12-24T05:13:31Z	-
dc.date.available	2020-12-24T05:13:31Z	-
dc.date.issued	2020	-
dc.identifier.citation	Molecular Physics, 118(12)	en_US
dc.identifier.other	https://doi.org/10.1080/00268976.2019.1683243	-
dc.identifier.uri	https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1683243	-
dc.identifier.uri	http://hdl.handle.net/123456789/3334	-
dc.description	Only IISERM authors are available in the record.	-
dc.description.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 C 2v geometry.	en_US
dc.language.iso	en	en_US
dc.publisher	Taylor and Francis	en_US
dc.subject	Nonadiabatic coupling	en_US
dc.subject	conical intersection; HeH2 +	en_US
dc.title	Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2+	en_US
dc.type	Article	en_US
Appears in Collections:	Research Articles

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