Efficient determination and characterization of transition states using ab-initio methods

✍ Scribed by Andrew Komornicki; Kazuhiro Ishida; Keiji Morokuma; Robert Ditchfield; Morgan Conrad

• Book ID: 103017977
• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 749 KB
• Volume: 45
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80099-7

✦ Synopsis

The gradient of the potential energy with respect to nuclear coordinates has been calculated using ab-initio single determinant molecular orbital methods. The calculated gradient is used together with very efficient minimization methods to locate and characterize transitlon states on many-dimensional potential energy surfaces. Previously such methods have only been applied to semi-empirical potential functions. Although the calculation of the gradient in addition to the energy Increases the computational time by about a factor of four, we have demonstrated the feasibility of these calculations by locating the transition state for the model rearrangement of HNC to HCN using both minimal (STOJG) and split valence shell (4-31G) basis sets. Further use of such methods in the direct application of abinitio WavefJnctions to dynamical investigations is discussed.