Formaldehyde, dipole moment ground state

To illustrate these energy levels, Figure 2.1 shows formaldehyde as an example, with all the possible transitions. The n —> n transition deserves further attention upon excitation, an electron is removed from the oxygen atom and goes into the n orbital localized half on the carbon atom and half on the oxygen atom. The n-n excited state thus has a charge transfer character, as shown by an increase in the dipole moment of about 2 D with respect to the ground state dipole moment of C=0 (3 D). 

Hirata [54] has made some extended basis set studies on excited states of the CH radical and formaldehyde. He obtained Te values and dipole moments for the ground state and 4 excited states of CH with the CCSD, CCSDT, and CCSDTQ... 

A classic example is formaldehyde (I) which in its ground state is a planar molecule with no unpaired electrons (singlet state), a double CO bond, and a dipole moment of 2.3 D. In its lowest excited state, this molecule has 76 kcal/mole more energy than the ground state, it is not planar but pyramidal, and it has two unpaired electrons (triplet state), an essentially single CO bond, and a dipole moment of 1.3 D. Obviously, the two states exhibit completely diflFerent reactivity. 

As we have discussed in this chapter, excited states represent chemical stmctures of molecules, just as do ground states. The physical properties of an electronic excited state of a molecule can be significantly different from those of the ground state. For example, the dipole moment of formaldehyde is 2.3 D for the ground state, but 1.5 D and 1.3 D in the Si and Ti states, respectively, both of which are h,tt states. An electron from an oxygen lone pair orbital has been excited to air MO, which is primarily on carbon (Figures 1.16 and 1.17). This decrea.ses the... 

To date, neural network potentials have been most frequently applied to represent low-dimensional, molecular PESs. Apart from the central role of molecules in chemistry the main reason for this is certainly the comparably simple mapping of the reference points using electronic structure methods. Low-dimensional NN PESs have been constructed for example for the of ground state and excited state PESs and transition dipole moments of the HCl" ion, " for the OH radical in order to calculate the vibrational levels,for Hi " to calculate rovibrational spectra,for the free H2O molecule, for the dissociation of a Si02 molecule, for the HOOH molecule, for the NOCl molecule, for formaldehyde, for the cis-trans isomerization and dissociation dynamics of nitrous add, " for H + HBr, " for the reaction 0H + H2 H20 + H, for the reaction BeH + H2->BeH2 + H, " for small silicon clusters, " for vinyl bromide, to describe the three-body interaction energies in the H2O-... 

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