ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Cumulative atomic multipole moments (CAMM) have been calculated for normal, rare, and protonated forms of adenine, thymine, guanine, cytosine, uracil, and 2-aminopurine from ab initio LCAO-MO-SCF wave function obtained from all-valence modpot basis set with ab initio effective core potentials. CAMM may be used in calculating electrostatic molecular potentials, electric fields, field gradients, etc. as well intermolecular interaction energies. Additionally, we derived analytic expressions for the point charge assemblages representing simultaneously all atomic and molecular moments. Convergence of atomic versus molecular multipole expansion has been illustrated in the Appendix.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560320815
