Topological study of nonadiabatic effects in Π electronic states of tetra-atomic molecules

ABSTRACT

In this study, we investigate the topological structure of the adiabatic potential energy surfaces and nonadiabatic matrix elements in the framework of a simple model for handling the Renner–Teller effect in tetra-atomic molecules. The reliability of the transformation from the adiabatic to diabatic electronic basis functions is discussed. As a concrete example, we consider the X ²Π_u electronic state of C₂H₂ ⁺.

GRAPHICAL ABSTRACT

KEYWORDS:

• Renner–Teller effect
• tetra-atomic molecules
• diabatic transformation

Acknowledgments

The financial support provided by the Ministry of Education, Science and Technological Development of the Republic of Serbia (Contract No. 172040) is acknowledged.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Ministry of Education, Science and Technological Development of the Republic of Serbia [contract no. 172040].