Implementation of explicitly correlated complex Gaussian functions in calculations of molecular rovibrational J=1 states without Born-Oppenheimer approximation
| Autor: | Erik M. Chavez, Ludwik Adamowicz, Sergiy Bubin |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Physics
Gaussian Born–Oppenheimer approximation General Physics and Astronomy 02 engineering and technology State (functional analysis) Rotational–vibrational spectroscopy 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Complex normal distribution symbols.namesake Quantum mechanics Excited state symbols Physical and Theoretical Chemistry 0210 nano-technology Ground state Basis set |
| Zdroj: | Chemical Physics Letters. 717:147-151 |
| ISSN: | 0009-2614 |
| Popis: | In our previous work (Bubin et al., 2016) it was established that complex explicitly-correlated one-center all-particle Gaussian functions (CECGs) provide an effective basis set for very accurate non-relativistic molecular non-Born-Oppenheimer (non-BO) calculations for vibrational ground and excited states corresponding to the rotational ground state. In this work we advance the molecular CECGs approach further by implementing and testing the algorithms for calculating the vibrational states corresponding to the first rotational excited state (the J = 1 state). The test concerns all bound J = 1 rovibrational states of the HD+ ion. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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