Chemistry Reference
In-Depth Information
121. Valenzano L, Torres FJ et al (2006) Ab initio study of the vibrational spectrum and related
properties of crystalline compounds; the case of CaCO
3
Calcite. Z Phys Chem 220:893-912
122. Dunning TH (1989) Gaussian basis sets for use in correlated molecular calculations. I. The
atoms boron through neon and hydrogen. J Chem Phys 90:1007-1023
123. Muenter JS (1975) Electric dipole moment of carbon monoxide. J Mol Spectrosc 55:490-491
124. Hehre WJ, Radom L et al (1986) Ab initio molecular orbital theory. Wiley, New York
125. Bader RFW, Matta CF (2004) Atomic charges are measurable quantum expectation values: a
rebuttal of criticisms of QTAIM charges. J Phys Chem A 108:8385-8394
126. Gillet J-M (2007) Determination of a one-electron reduced density matrix using a coupled
pseudo-atom model and a set of complementary scattering data. Acta Crystallogr A
63:234-238
127. Cade PE, Bader RFW et al (1971) Molecular charge distributions and chemical bonding. V.
Molecular excitation, ionization and electron attachment. J Chem Phys 54:3517-3533
128. Francisco E, Mart´n Pend´s A, Blanco MA (2009) A connection between domain-averaged
Fermi hole orbitals and electron number distribution functions in the real space. J Chem Phys
131:124125