Accurate global potential energy surface for the ground state of CH2+by extrapolation to the complete basis set limit

作者：Guo, Lu; Ma, Hongyu; Zhang, Lulu; Song, Yuzhi^*; Li, Yongqing^*

来源：RSC Advances, 2018, 8(25): CP48-CP55.

DOI：10.1039/c8ra02228c

• CORRELATED MOLECULAR CALCULATIONS
• GAUSSIAN-BASIS SETS
• ELECTRONIC STATES
• CH+ IONS
• DYNAMICS
• STEREODYNAMICS
• EXCITATION
• CHEMISTRY
• BARRIER
• CO+

A full three-dimensional global potential energy surface is reported for the ground state of CH2+ by fitting accurate multireference configuration interaction energies calculated using aug-cc-pVQZ and aug-cc-pV5Z basis sets with extrapolation of the electron correlation energy to the complete basis set limit. The topographical characteristics have been compared in detail with a potential energy surface of the same type recently reported [J. Chem. Phys., 2015, 142, 124302] based on a least-squares fit to accurate high level ab initio MRCI(Q) energies, calculated using AV6Z basis set. The new three-dimensional global potential energy surface is then used in quasiclassical trajectory calculations for H(S-2) + CH+(X-1 sigma(+)) C+(P-2) + H-2(X-1 sigma(+)(g)) reaction. The integral cross sections, differential cross sections and the rate coefficients have been computed. A comparison shows that our potential energy surface can be applied to any type of dynamic study.

• 出版日期2018
• 单位山东师范大学; 辽宁大学