An application of chemometric techniques to the study of ab initio rotational constants of linear molecules

✍ Scribed by João Bosco P da Silva; Benı́cio de B Neto; Mozart N Ramos; Roy E Bruns

• Publisher: Elsevier Science
• Year: 1998
• Tongue: English
• Weight: 156 KB
• Volume: 44
• Category: Article
• ISSN: 0169-7439
• DOI: 10.1016/s0169-7439(98)00121-x

✦ Synopsis

The chemometric techniques Principal Component Analysis PCA and two-level Factorial Design FD were employed to analyze the effects of wave function modifications on calculated rotational constants for a set of linear molecules. These multivariate investigations led to the selection of the MP2r6-311G)) wave function for a calibrational investigation to predict rotational constants. The rotational constants predicted by the MP2r6-311G)) wave functions for the nine training set molecules are 1.3% higher than the experimental values. Using an appropriate scaling factor the predicted rotational constant B value for FC N is 360.1 MHz. The quality of this prediction is supported by estimates of B for FC N, HC N and 5 7 7

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