MRCI study on spectroscopic parameters and molecular constants of the ground state of AsP(X1Σ+) molecule



The potential energy curve (PEC) for the ground state of AsP(X1Σ+) has been investigated by the highly accurate valence internally contracted multireference configuration interaction method in the Molpro2008 program package with the correlation consistent basis set. The PEC is fitted to the analytic Murrrell–Sorbie function (M–S function) from which the spectroscopic constants are determined. The present De, Be, αe, ωeχe, Re, and ωe values are of 4.2823 eV, 0.188622 cm−1, 0.000749 cm−1, 1.984427 cm−1, 2.0194 Å, and 598.60 cm−1, respectively. In addition, by numerically solving the radial Schrödinger equation of nuclear motion in the adiabatic approximation, the total of 96 vibration states is predicted when the rotational quantum number J = 0. The complete vibration levels, classical turning points, inertial rotation, and centrifugal distortion constants are reproduced. Comparison has been made with recent theoretical and experimental data. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012