Infrared spectrum, apt charges and mulliken of hartree-fock methods protonated rhodochrosite crystal

Abstract

The rhodochrosite as crystal oscillator for being an alternative to those of quartz. The rhodochrosite (MnC0 3 ) shows complete solid solution with siderite (FeC0 3 ), and it may contain substantial amounts of Zn, Mg, Co, and Ca. Through an unrestricted Hartree-Fock (UHF) computational simulation, Compact effective potentials (CEP), the infrared spectrum of the protonated rhodochrosite crystal, CH 19 Mn 6 O 8 , and the load distribution by the unit molecule by two widely used methods, Atomic Polar Tensor (APT) and Mulliken, were studied. The rhodochrosite crystal unit cell of structure CMn 6 O 8 , where the load distribution by the molecule was verified in the UHF CEP-4G (Effective core potential (ECP) minimal basis), UHF CEP-31G (ECP split valance) and UHF CEP-121G (ECP triple-split basis). The largest load variation in the APT and Mulliken methods were obtained in the CEP-121G basis set, with δ = 2.922 e δ = 2.650 u.a., respectively, being δ APT > δ Mulliken . The maximum absorbance peaks in the CEP-4G, CEP-31G and CEP-121G basis set are present at the frequencies 2172.23 cm- 1 , with a normalized intensity of 0.65; 2231.4 cm -1 and 0.454; and 2177.24 cm -1 and 1.0, respectively. Later studies could check the advantages and disadvantages of rhodochrosite in the treatment of cancer through synchrotron radiation, such as one oscillator crystal.