Potential energy surfaces and bound state calculations for Ne–CO complex: rovibrational spectra and isotope effects

Abstract

The intermolecular potential energy surfaces (PESs) of Ne–CO complex have been constructed by using the CCSD(T)-F12a method with the aug-cc-pVQZ basis set. These PESs were subsequently applied to investigate the microwave and infrared spectra via bound state calculations. Firstly, compared to the available microwave data, the pure rotational transitions with K = 0 and J ≤ 4 for this complex can be well reproduced. Furthermore, a set of accurate spectroscopic parameters were deduced for the fundamental (v_CO= 1) and overtone (v_CO= 2) bands. The vibrational shift for the normal isotopologue (Ne–¹²C¹⁶O) was determined to be –0.0683 cm⁻¹, which is in excellent agreement with the experimental observation of –0.0711 cm⁻¹. Isotope effects were also investigated, and the determined rotational constants and vibrational shifts display a fairly good linear relationship, which is classified into two types according to the ¹²C and ¹³C in the CO monomer.

GRAPHICAL ABSTRACT

KEYWORDS:

• Ne–CO complex
• potential energy surface
• bound state calculations
• isotope effect

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by the National Natural Science Foundation of China [grant number 11304095]; Young Backbone Teacher Cultivation Plan of Henan Province [grant number 2019GGJS103]; East China University of Technology Research Foundation for Advanced Talents [grant number DHBK2019201].