Figures & data
Figure 1. Optimised structures of (a) cisplatin, (b) mono-aquated cisplatin, i.e. cis-[Pt(NH3)2(OH2)Cl]+, (c) di-aquated cisplatin, i.e. cis-[Pt(NH3)2(OH2)2]2+ and (d) transplatin. Hydrogen, nitrogen, oxygen, chloride and platinum atoms are depicted as light blue, orange, red, green and metallic blue, respectively. Bond lengths are given in Å (= 10-10 m), bond angles in degrees. (Colour online, B&W in print)
![Figure 1. Optimised structures of (a) cisplatin, (b) mono-aquated cisplatin, i.e. cis-[Pt(NH3)2(OH2)Cl]+, (c) di-aquated cisplatin, i.e. cis-[Pt(NH3)2(OH2)2]2+ and (d) transplatin. Hydrogen, nitrogen, oxygen, chloride and platinum atoms are depicted as light blue, orange, red, green and metallic blue, respectively. Bond lengths are given in Å (= 10-10 m), bond angles in degrees. (Colour online, B&W in print)](/cms/asset/f3125833-af2a-4a58-bf79-e0161bc03b59/tmph_a_1509148_f0001_c.jpg)
Table 1 Vertical ionisation energies (in eV) for the constituents of the molecules under consideration as obtained with the OVGF method using different basis sets.
Figure 2. Total EICSs for cisplatin (solid lines) and transplatin (dashed lines) obtained with the DM (black line) and BEB (red line) methods. The cross sections obtained by Żywicka and Możejko [Citation21] (blue line) and by Mahato et al. [Citation22] (green line) are also depicted for comparison. Moreover, we depict also the BEB cross section which results if the HF orbital binding energies are used instead of the refined ones using the OVGF method (red dash-dotted line). (Colour online, B&W in print)
![Figure 2. Total EICSs for cisplatin (solid lines) and transplatin (dashed lines) obtained with the DM (black line) and BEB (red line) methods. The cross sections obtained by Żywicka and Możejko [Citation21] (blue line) and by Mahato et al. [Citation22] (green line) are also depicted for comparison. Moreover, we depict also the BEB cross section which results if the HF orbital binding energies are used instead of the refined ones using the OVGF method (red dash-dotted line). (Colour online, B&W in print)](/cms/asset/187c640d-b3b6-4ef9-8f65-8e5941ed9abc/tmph_a_1509148_f0002_c.jpg)
Figure 3. BEB (solid lines) and DM (dashed lines) EICSs for cisplatin (black lines), monoaquated cisplatin (red lines) and diaquated cisplatin (green lines). For comparison, also the total ionisation cross sections obtained by Możejko and Sanche [Citation52] for DNA and RNA bases are included (dotted lines). (Colour online, B&W in print)
![Figure 3. BEB (solid lines) and DM (dashed lines) EICSs for cisplatin (black lines), monoaquated cisplatin (red lines) and diaquated cisplatin (green lines). For comparison, also the total ionisation cross sections obtained by Możejko and Sanche [Citation52] for DNA and RNA bases are included (dotted lines). (Colour online, B&W in print)](/cms/asset/6e2b7bc2-785b-49ff-a99e-84919fdacfd0/tmph_a_1509148_f0003_c.jpg)