Detailed Study of the Water Trimer Potential Energy Surface
β Scribed by Fowler, Joseph E.; Schaefer, Henry F. III
- Book ID
- 127273902
- Publisher
- American Chemical Society
- Year
- 1995
- Tongue
- English
- Weight
- 841 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Eigenvalues corresponding to the three torsional degrees of freedom were calculated for the water trimer and its deuterated isotopomer in four sets of calculations involving different potential energy surfaces. The four potential surfaces were developed in this work by reparametrization of the CKL f
It is shown that the configuration interaction calculations of Walch and Laskowski for the ground 2E' state of Cus are consistent with truncating the potential energy at second order in the distance from the D,, conical intersection, which leads to a diabatic representation (the "quadratic coupling