Infrared Intensities of Water And Water Dimer

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Infrared Intensities of Water And Water Dimer
Zilles, Barbara Ann
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Thus, for the water monomer there is only one distinct APT for the H atom in the bond system.
The theoretically calculated APT's for the monomer and dimer H atoms in the bond system were used in Eq . 1. Similarly, the experimental APT for the monomer H atom in the bond system was used in Eq. 2. The theoretical and experimental APT's for the monomer H atom in the bond A A system were calculated as (P ) ' in Eq. 39, where P was the APT for Hj in the molecular coordinate system of the monomer show
...n in Fig. 2-1, and R was the transformation matrix from that coordinate system to the bond system of h^ (see Fig. 2-3). This transformation matrix is given in Table 2-12. Table 2-13 shows the experimental APT for the monomer H atom in the bond system, obtained by transforming the APT for Hj given in Table 2-11. The theoretical APT's for H. (i = 1,4,6) of the dimer in the bond system were also obtained as (P ) ' in Eq . 39. where P A was the theoretical APT for H. in the molecular coordinate system of the dimer in Fig.

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