The geometry of NHzNO has been optimised at the HF level of theory with basis sets ranging from STO-3G to 6-3 I 1 G\*\*. The lowest-energy structure is not planar as previously predicted. The geometry of NHzNO was optimised at the MP2/6-3 lG\*\* level of theory. The geometry of the planar structure
Electronic structure and vibrational frequency of Cr2
โ Scribed by V.E. Bondybey; J.H. English
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 478 KB
- Volume
- 94
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Crz is produced by pulsed YAG laser vaporization of chromium metal and iis fluorescence excitation spectrum is analyzed. The high value of vibrational frequency AC;,, = 452.34 cm-r (wz = 1.6788 A are indicative of a very stron_giy bound l$ground state.
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We report QCFF/PI quantum chemical calculations of the molecular structure, the vibrational frequencies, and the energy ordering of the states at the onset of the electronic spectrum of the Clb isomer of Dz symmetry. Comparison is made with the limited amount of experimental data available.
The ArHN~ ion has been studied using correlated ab initio methods. Geometric structures, vibration frequencies and intensities have been computed using the MP2 method and large basis sets. The cluster is linear with the structure ArHNN and Ar-H distance of 1.835 A. The complex is bound by approximat
The electronic spectrum of Cr 2 has been studied using multiconfigurational second-order perturbation theory. Potential curves for 18 electronic states have been computed. By employing an atomic natural orbital (ANO) basis set of the size 8s7p6d4f and by including 3s3p correlation effects and relati