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Local density studies of diatomic AB molecules, A, BC, N, O, F, Si, P, S, and Cl

✍ Scribed by Delano P. Chong

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
358 KB
Volume
220
Category
Article
ISSN
0009-2614

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✦ Synopsis

The spectroscopic constants and charge distribution for the ground states of 36 diatomic molecules containing C to F and Si to C1 atoms have been studied with the deMon density functional program, using the local density approximation and large basis sets. For each species, we computed the energy and dipole moment at 13 or more internuclear separations R. These energies were fitted to polynomials in R-R~ by least squares, with the value of Re determined by iteration. The extracted coefficients were used to compute spectroscopic constants. The average absolute deviations from experiment were found to be 0.0084 ~ for Re, 29 em-' for ~oe, 1.11 era-' for wexe, 0.59X 10 -3 era-' for ~o, and 1.4 eV for Do. The net charges from Mulliken population analysis and the dipole moments for the heteronuelear diatomie molecules are discussed in relationship to the electronegativities of the elements. The average absolute difference between/~'~.~ and/t~°.~o is 0.15 D. Unusual charge distributions were found in CF, NF, OF, CCI, NCI, and OCI.

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