## Abstract A threeβdimensional potential energy surface of the electronic ground state of ZnH~2~ (${X}^1\sum \_g^ +$) molecule is constructed from more than 7500 __ab initio__ points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMR
Vibrational states of LiCN calculated from an ab initio potential energy surface
β Scribed by J. Makarewicz; Tae-Kyu Ha
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 377 KB
- Volume
- 232
- Category
- Article
- ISSN
- 0009-2614
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WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
Ab initio potential energy surfaces for N\*O, calculated with the CCSD (T) method using [4s, 3p, 2p, 1 f] and [ Ss, 4p, 2d, If] AN0 basis sets are reported. The predicted equilibrium geometry, force constants and harmonic frequencies are in gaod agreement with experiment. The calculated band origina
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