Quantum simulation of the benzene-water complex
A theoretical investigation is presented of the weakly bound complex formed between benzene and water. Diffusion quantum Monte Carlo methods are used to describe the nuclear motion plus two potentials which give quite good agreement with DZP/MP2 ab initio calculations, and simulations were performed...
| Main Authors: | , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
1996
|