Force constant calculations for Hg[Co(CO)₄]₂ from the CO-factored force field

Abstract

An analytical approach to solve the CO-factored force fields of Hg[Co(CO)₄]₂ belonging to D₃d point group is described here. The approach leads to relationships which allow direct calculation of carbonyl stretching force constants and CO-CO interaction constants from C-O stretching frequencies of an all ¹²C¹⁶O molecule. The force constants calculated by these relationships have been found to be in excellent agreement with those obtained from the Cosβ parameter method. In addition, carbonyl stretching frequencies of the mono ¹³CO substituted derivatives of Hg[Co(CO)₄]₂ have been estimated. The results exhibit agreement between calculated and observed frequencies, showing thereby that the analytical approach presented here gives a valid solution to the CO-factored force field of the molecule under study.