Potential energy surfaces and properties of ICN- and ICN

作者：McCoy Anne B^*

来源：International Journal of Quantum Chemistry, 2013, 113(3): 366-374.

DOI：10.1002/qua.24011

• ICN
• nonadiabatic effects
• potential surfaces
• vibrational energies
• MR-SO-CISD

ICN and ICN- have been studied at the MR-SO-CISD level of theory with triple-zeta basis sets for all three atoms. The potential surfaces for the ground states of ICN and ICN- as well as for the first five excited states of ICN- have been generated from the electronic energies, and properties of these states are described. The minimum energy geometry of ICN- is linear, with a local minimum in the INC- geometry. The zero-point corrected energy difference between these two isomers is 0.38 eV, and they are separated by a 0.5 eV barrier. The I center dot center dot center dot CN(COM) equilibrium distances are 3.27 and 3.14 angstrom in the ICN- and INC- geometries, respectively. These values are 0.6 angstrom larger than the I center dot center dot center dot CN distances in the corresponding minima in the ICN potential. Likewise, the zero-point amplitude of both the I center dot center dot center dot CN stretch and bend are much larger in ICN- than in ICN. This is captured by the calculated anharmonic fundamental frequencies for ICN- of 70 and 235 cm-1 for the bend and stretch, compared to anharmonic frequencies of 302 and 488 cm-1 for the bend and stretch fundamentals in ICN. The frequencies are lowered further in INC- where the bend and stretch fundamentals have frequencies of 59 and 220 cm-1.

• 出版日期2013-2-3