상길! ZanNavi's space:iBib:BibTeX / Abstract

현재위치 ► ZanNavi's space : iBib : BibTeX / Abstract

iBib | list | admin

BibTeX file of [Han02] [show it without abstract]

@article{Han02, author={Young-Kyu Han and Kyoung Hoon Kim and Sang-Kil Son and Yoon Sup Lee}, title={Effects of intramolecular basis set superposition error on conformational energy difference of 1,2-difluoroethane and 1,2-dimethoxyethane}, journal={Bull. Korean Chem. Soc.}, volume={23}, pages={1267--1271}, year={2002}, number={9}, keywords={BSSE; KAIST;}, url={https://doi.org/10.5012/bkcs.2002.23.9.1267}, doi={10.5012/bkcs.2002.23.9.1267}, abstract={The conformation dependences of basis set superposition errors (BSSE) for 1,2-difluoroethane (DFE) and 1,2-dimethoxyethane (DME) molecules have been estimated using counterpoise method at the M\oller-Plesset second order perturbation (MP2) level of theory with various basis sets, assuming that all BSSE dependences on conformations are due to the change in CC bond. The BSSE on the energy differences between eclipsed and gauche forms of DFE are in the range of 0.2--1.2 kcal/mol and those between local minima, gauche and anti forms, are less than 0.2 kcal/mol. For the larger DME molecule, the BSSE differences between local minima are still less than 0.4 kcal/mol, but may not be ignored compared to the energy differences of 0.2--3.0 kcal/mol between conformers.} }

Young-Kyu Han, Kyoung Hoon Kim, Sang-Kil Son, and Yoon Sup Lee, Effects of intramolecular basis set superposition error on conformational energy difference of 1,2-difluoroethane and 1,2-dimethoxyethane, Bull. Korean Chem. Soc. 23, 1267–1271 (2002)

[pdf]

[abstract]

doi:10.5012/bkcs.2002.23.9.1267

made by ZN

이 페이지의 최종수정일: 2017.9.3