摘要:

A recently proposed extension of the Pratt-Chandler (PC) theory of the hydration of non-polar solutes has been applied to the calculation of solute-solute radial distribution functions,gaa(r)s. The difference between results obtained with the original and extended PC method is studied for solutes interacting with water through purely repulsive or full Lennard-Jones potentials. The role of the model of water on the calculatedgaa(r) has been examined, for both the above interactions, comparing results computed with partial structure functions derived from computer simulation and neutron diffraction measurements. It is found that the model of water affectsgaa(r) more than solute-water attractive forces. Finally, the size dependence ofgaa(r) has been discussed with both PC methods and the results are qualitatively different for the largest solute considered, a Lennard-Jones model of neopentane. In particular, the contact configuration is excluded by the new approach and accepted by the original one.

ISSN:0026-8976    

DOI:10.1080/00268978400100111

出版商:Taylor & Francis Group    

年代:1984

数据来源: Taylor

摘要:

The polarizability of an atom of atomic numberZcontaining a highly localized core hole is well approximated by that of the singly positively charged ion of atomic number (Z+ 1). However, a closed shell atom or ion containing annshole has a higher polarizability than the corresponding ground state of the ion with avalence nphole.

ISSN:0026-8976    

DOI:10.1080/00268978400100121

出版商:Taylor & Francis Group    

年代:1984

数据来源: Taylor

摘要:

Calculations at the SCF level are reported for the static dipole polarizabilities and quadrupole moments of Li3+and Li3-, together with the octupole moment of Li3+. Comparison of the results for Li3-with those for Li2reveal that attachment of Li-leads to a large increase in polarizability.

ISSN:0026-8976    

DOI:10.1080/00268978400100131

出版商:Taylor & Francis Group    

年代:1984

数据来源: Taylor

ISSN:0026-8976    

DOI:10.1080/00268978400100141

出版商:Taylor & Francis Group    

年代:1984

数据来源: Taylor