Coupled-cluster calculations of optical rotation
UNSPECIFIED (2003) Coupled-cluster calculations of optical rotation. CHEMICAL PHYSICS LETTERS, 373 (5-6). pp. 606-614. ISSN 0009-2614Full text not available from this repository.
Official URL: http://dx.doi.org/10.1016/S0009-2614(03)00667-5
CC2 and CCSD coupled-cluster calculations of the sodium D line specific rotations of 13 chiral organic molecules are compared to HF and DFT/B3LYP calculations and to experiment. For 12 of the molecules, whose [alpha](D) values are in the range 0-200, CCSD and B3LYP [alpha](D) values are in very similar agreement with experiment: average deviations are 19.8 and 19.4, respectively. CC2 and HF values are less accurate: average deviations are 24.7 and 32.2, respectively. For one molecule, norbornenone, the CCSD [alpha](D) value (741) is very different from the B3LYP value (1216) and in much worse agreement with experiment (1146). (C) 2003 Elsevier Science B.V. All rights reserved.
|Item Type:||Journal Article|
|Subjects:||Q Science > QD Chemistry
Q Science > QC Physics
|Journal or Publication Title:||CHEMICAL PHYSICS LETTERS|
|Publisher:||ELSEVIER SCIENCE BV|
|Date:||28 May 2003|
|Number of Pages:||9|
|Page Range:||pp. 606-614|
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