Abstract
AbstractIn an attempt to rationalize and improve an approximate exchange perturbation scheme related to the model of Murrell et al., more accurate approximations are introduced eliminating the use of empirical parameters. The total interaction energy has been evaluated as the sum of additive electrostatic, exchange, charge transfer, and dispersion contributions. It is proven that the assumption of intramolecular ZDO approximation is equivalent to the use of the Mulliken formula for intermolecular intergrals in the region of small overlap. It is also shown that the use of exact two‐center resonance integrals and atomic multipole expansion leads to a substantial improvement of results. The method has been applied to calculation of interaction energies of some model hydrogen‐bonded complexes of water, hydrogen fluoride, adenine, thymine, guanine, and cytosine using approximate all‐valence wave functions.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
