Rovibrational energies of B2H2() from an explicitly correlated potential energy surface
| Autor: | Vincent Brites, Céline Léonard |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
010304 chemical physics
Chemistry Rotational transition Rotational–vibrational spectroscopy 010402 general chemistry Condensed Matter Physics 01 natural sciences Biochemistry Diatomic molecule 0104 chemical sciences Coupled cluster Isotopic shift 0103 physical sciences Potential energy surface Isotopologue Physical and Theoretical Chemistry Atomic physics Ground state |
| Zdroj: | Computational and Theoretical Chemistry. 1025:24-29 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2013.09.027 |
| Popis: | The six-dimensional potential energy surface of the X3Σ-g electronic ground state of B2H2 was determined using spin-unrestricted explicitly correlated coupled cluster methodology. The analytic representation of this surface was used to compute the rovibrational energies of this boron hydride dimer. For the 11B2H2 species, the antisymmetric B-H stretching frequency is computed at 2693.2 cm-1 and an isotopic shift of +10.7 cm-1 is deduced for 10B2H2. Comparisons with the electronic ground state of diatomic fragments B2 and BH are discussed. The J = 1 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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