Name
Abstract | ||
|---|---|---|
The complete quartic force field of BH3 has been converged to the ab initio limit by extrapolation of core-valence correlation-consistent basis set series (cc-pCVXZ, X = T, Q, 5) of all-electron CCSD(T) (coupled-cluster singles and doubles with perturbative triples) energy points. Additional computations including full coupled-cluster treatments through quadruple excitations (CCSDTQ), scalar relativistic effects, and diagonal Born-Oppenheimer corrections (DBOC) were concurrently executed. Within second-order vibrational perturbation theory (VPT2) our quartic force field yields the fundamental frequencies v(1) = 2502.3 cm(-1), v(2) = 1147.2 cm(-1), v(3) = 2602.1 cm(-1), and v(4) = 1196.5 cm(-1), in excellent agreement with observed gas-phase fundamentals, displaying a mean absolute error of only 0.3 cm(-1). Our converged prediction for the equilibrium bond length of BH3 is r(e) = 1.1867 angstrom. (c) 2005 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2005 | 10.1002/jcc.20238 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
complete basis set (CBS) limit,quartic force field,vibrational perturbation theory (VPT2),ab initio fundamental frequencies,coupled-cluster theory | Force field (physics),Perturbation theory,Relativistic quantum chemistry,Quantum mechanics,Scalar (physics),Computational chemistry,Quartic function,Extrapolation,Ab initio,Mathematics,Perturbation theory (quantum mechanics) | Journal |
Volume | Issue | ISSN |
26.0 | 11 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Michael S. Schuurman | 1 | 0 | 0.34 |
| Wesley D. Allen | 2 | 16 | 7.30 |
| Henry F Schaefer | 3 | 22 | 7.18 |