Accurate potential energy function and spectroscopic study of the X²Σ⁺, A²Π and B²Σ⁺states of the CP radical

Abstract

This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X 2 Σ + , A 2 Π and B 2 Σ + states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets (aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom). The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants (Be, αe and ωeχe) of these states. For the X 2 Σ + state, the obtained values of

Further investigations of the low-lying electronic states of AsO+radical

“…Therefore, it is an effective way to investigate the spectroscopic properties of diatomic molecules. [1][2][3][4][5][6] As the hetero-nuclear radical involves the As cation and O atom, the electronic structure of the AsO + radical has been investigated not only experimentally, but also theoretically in the past several decades. Early theoretical results on the spectroscopic constants of the ground state X 1 Σ + and one low-lying excited state A 1 Π of AsO + radical were summarized by Lakshman and Rao [7] in 1970.…”

“…[15] At the present time, the MRCI + Q [16,17] method is still the most stable and reliable method for high accuracy calculation of the electronic state structure, especially for large bond length problems. In the present work, the 15 low-lying electronic states of the AsO + radical are calculated based on the MRCI + Q [16,17] method, in which the states 5 Π, 1 Π (III) are bound electronic states. The spectroscopic properties, vibrational levels G(υ), and inertial rotation constants B υ of all the bound electronic states are obtained.…”

A full-dimensional analytical potential energy surface for the F+CH4→HF + CH3reaction

“…The function used to fit the two-body terms is the Murrell Sorbie (MS) [16] function, which has been used to construct many diatomic analytical potential energy functions (APEFs) [18][19][20][21][22][23] in our group and others. [24,25] The MS function is as follows:…”