Rick A. Kendall, Thom H. Dunning
Molecular Science Software Group; Theory, Modeling, and Simulation; Molecular Science Research Center; Pacific Northwest Laboratory; Richland, Washington 99352
Robert J. Harrison
Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
(Received 15 November 1991; accepted 14 January 1992)
Abstract
The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness). This procedure involves the use of the recently proposed correlation-consistent basis sets augmented with functions to describe the more diffuse character of the atomic anion coupled with a straightforward, uniform expansion of the reference space for multireference singles and doubles configurationinteraction (MRSD-Cl) calculations. Comparison with previous results and with corresponding full CI calculations are given. The most accurate EAs obtained from the MRSD-CI calculations are (with experimental values in parentheses) hydrogen 0.740 eV (0.754), boron 0.258 (0.277), carbon 1.245 (1.263), oxygen 1.384 (1.461), and fluorine 3.337 (3.40 1 ). The EAs obtained from the MR-SDCI calculations differ by less than 0.03 e V from those predicted by the full CI calculations.
To download the article click on the following link:
http://140.123.79.88/~yach932/CH3_Reference/66.apd,tz_B-F_JChemPhys_96_6796.pdf
Molecular Science Software Group; Theory, Modeling, and Simulation; Molecular Science Research Center; Pacific Northwest Laboratory; Richland, Washington 99352
Robert J. Harrison
Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
(Received 15 November 1991; accepted 14 January 1992)
Abstract
The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness). This procedure involves the use of the recently proposed correlation-consistent basis sets augmented with functions to describe the more diffuse character of the atomic anion coupled with a straightforward, uniform expansion of the reference space for multireference singles and doubles configurationinteraction (MRSD-Cl) calculations. Comparison with previous results and with corresponding full CI calculations are given. The most accurate EAs obtained from the MRSD-CI calculations are (with experimental values in parentheses) hydrogen 0.740 eV (0.754), boron 0.258 (0.277), carbon 1.245 (1.263), oxygen 1.384 (1.461), and fluorine 3.337 (3.40 1 ). The EAs obtained from the MR-SDCI calculations differ by less than 0.03 e V from those predicted by the full CI calculations.
To download the article click on the following link:
http://140.123.79.88/~yach932/CH3_Reference/66.apd,tz_B-F_JChemPhys_96_6796.pdf
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