Ab InitioSCF-SDCI Prediction of Type II Spectra and Geometry of (ClHCl)−Hydrogen Bond Complex. I. One Dimensional Vibrational Analysis
| Autor: | Toshikazu Saitoh, Kotoku Sasagane, Reikichi Itoh, Kazuhide Mori |
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| Rok vydání: | 1983 |
| Předmět: | |
| Zdroj: | Bulletin of the Chemical Society of Japan. 56:2877-2888 |
| ISSN: | 1348-0634 0009-2673 |
| DOI: | 10.1246/bcsj.56.2877 |
| Popis: | Ab initio SCF(self-consistent field)-SDCI(single and double configuration interaction) calculations are presented on HCl2−. Applied basis sets are 4-31G, 4-31G(**) (no 3d-polarization functions on Cl atoms and 2p-polarization functions on H atom), 4-31G** (addition of polarization functions both on Cl and H atoms) and the split basis by Dunning (Cl/12s9p)(H/4s)→[Cl/6s5p][H/2s] with the addition of diffuse functions and/or polarization functions. Vibrational and geometrical analyses are performed on the Cl–Cl potential surface under symmetry conservation, and then on the proton potential surface at optimized RCl–Cl position. After potential interpolation by the continuous quadratic functions which reconstruct the calculated potential values on all mesh points, the quantal vibrational analysis is perfomed by the Stormer-Levy difference method. Discussion is made on the experimental confusion about the assignment of type II spectra of HCl2− as v3 mode in an argon matrix by the selection of basis set and of C... |
| Databáze: | OpenAIRE |
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