Ab initio thermochemistry beyond chemical accuracy for first-and second-row compounds
| dc.creator | Martin, Jan M. L. | |
| dc.date | 1998-08-12 | |
| dc.date.accessioned | 2026-07-07T05:56:19Z | |
| dc.date.available | 2026-07-07T05:56:19Z | |
| dc.description | By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better, on average) without any empirical correction. For the SCF energy a 3-point geometric extrapolation is the method of choice. For the MP2 correlation energy, a 2-point $A+B/(l+1/2)^3$ extrapolation is recommended, while for CCSD and CCSD(T) correlation energies we prefer the 3-point $A+B/(l+1/2)^C$ formula. Addition of high-exponent `inner polarization functions' to second-row atoms is essential for reliable results. For the highest accuracy, accounts are required of inner-shell correlation, atomic spin-orbit splitting, anharmonicity in the zero-point energy, and scalar relativistic effects. | |
| dc.description | 43 pages, in upcoming NATO ASI volume "Energetics of stable molecules and reactive intermediates" (ed. M. E. Minas da Piedade) | |
| dc.identifier | https://arxiv.org/abs/physics/9808013 | |
| dc.identifier | http://arxiv.org/abs/physics/9808013 | |
| dc.identifier | NATO ASI Series C 535, 373-415 (1999) [ISBN 0-7923-5741-8] | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/87568 | |
| dc.subject | Chemical Physics | |
| dc.title | Ab initio thermochemistry beyond chemical accuracy for first-and second-row compounds | |
| dc.type | text |