High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers

Meng Li; Xu Shan; Shan-shan Niu; Ya-guo Tang; Fang Wu; Chun-kai Xu; Xiang-jun Chen

doi:10.1063/1674-0068/29/cjcp1604080

Article Contents

Article Navigation > Chinese Journal of Chemical Physics > 2016 > 29(6): 645-649

Meng Li, Xu Shan, Shan-shan Niu, Ya-guo Tang, Fang Wu, Chun-kai Xu, Xiang-jun Chen. High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers[J]. Chinese Journal of Chemical Physics , 2016, 29(6): 645-649. doi: 10.1063/1674-0068/29/cjcp1604080

Citation:

Meng Li, Xu Shan, Shan-shan Niu, Ya-guo Tang, Fang Wu, Chun-kai Xu, Xiang-jun Chen. High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers[J]. Chinese Journal of Chemical Physics , 2016, 29(6): 645-649. doi: 10.1063/1674-0068/29/cjcp1604080

High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers

doi: 10.1063/1674-0068/29/cjcp1604080

Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China

Received Date: 2016-04-18
Rev Recd Date: 2016-05-12

Abstract

The outer-valence binding energy spectra of ethanol in the energy range of 9-21 eV are measured by a high-resolution electron momentum spectrometer at an impact energy of 2.5 keV plus the binding energy. The electron momentum distributions for the ionization peaks corresponding to the outer-valence orbitals are obtained by deconvoluting a series of azimuthal angular correlated binding energy spectra. Comparison is made with the theoretical calculations for two conformers, trans and gauche, coexisting in the gas phase of ethanol at the level of B3LYP density functional theory with aug-cc-pVTZ basis sets. It is found that the measured electron momentum distributions for the peaks at 14.5 and 15.2 eV are in good agreement with the theoretical electron momentum distributions for the molecular orbitals of individual conformers (i.e., 8a' of trans and 9a of gauche), but not in accordance with the thermally averaged ones. It demonstrates that the high-resolution electron momentum spectrometer, by inspecting the molecular electronic structure, is a promising technique to identify different conformers in a mixed sample.
- Electron momentum spectroscopy,
- Individual conformer,
- Ethanol,
- Density functional theory

References

[1]	E. Weigold and I. E. McCarthy, Electron Momentum Spectroscopy, New York:Kluwer Academic/Plenum Publishers, (1999).
[2]	I. E. McCarthy and E. Weigold, Rep. Prog. Phys. 54, 789(1991).
[3]	M. A. Coplan, J. H. Moore, and J. P. Doering, Rev. Mod. Phys. 66, 985(1994).
[4]	Y. Zheng, J. J. Neville, and C. E. Brion, Science 270, 786(1995).
[5]	J. J. Neville, Y. Zheng, and C. E. Brion, J. Am. Chem. Soc. 118, 10533(1996).
[6]	W. N. Pang, J. F. Gao, C. J. Ruan, R. C. Shang, A. B. Trofimov, and M. S. Deleuze, J. Chem. Phys. 112, 8043(2000).
[7]	M. S. Deleuze, W. N. Pang, A. Salam, and R. C. Shang, J. Am. Chem. Soc. 123, 4049(2001).
[8]	F. Wang and M. Downton, J. Phys. B 37, 557(2004).
[9]	X. J. Chen, F. Wu, X. Shan, and K. Z. Xu, J. Phys:Conf. Ser. 80, 012003(2007).
[10]	F. Wu, X. J. Chen, X. Shan, S. X. Tian, Z. J. Li, and K. Z. Xu, J. Phys. Chem. A 112, 4360(2008).
[11]	S. H. R. Shojaei, J. Vandenbussche, M. S. Deleuze, and P. Bultinck, J. Phys. Chem. A 117, 8388(2013).
[12]	T. Yang, G. L. Su, C. G. Ning, J. K. Deng, F. Wang, S. F. Zhang, X. G. Ren, and Y. R. Huang, J. Phys. Chem. A 111, 4927(2007).
[13]	C. G. Ning, Y. R. Huang, S. F. Zhang, J. K. Deng, K. Liu, Z. H. Luo, and F. Wang, J. Phys. Chem. A 112, 11078(2008).
[14]	S. H. R. Shojaei, F. Morini, and M. S. Deleuze, J. Phys. Chem. A 117, 1918(2013).
[15]	M. Yan, X. Shan, F. Wu, X. X. Xia, K. D. Wang, K. Z. Xu, and X. J. Chen, J. Phys. Chem. A 113, 507(2009).
[16]	X. X. Xue, M. Yan, F. Wu, X. Shan, K. Z. Xu, and X. J. Chen, Chin. J. Chem. Phys. 21, 515(2008).
[17]	C. G. Ning, Z. H. Luo, Y. R. Huang, B. Hajgat, F Morini, K. Liu, S. F. Zhang, J. K. Deng, and M. Deleuze, J. Phys. B 41, 175103(2008)
[18]	F. Morini, B. Hajgato, M. S. Deleuze, C. G. Ning, and J. K. Deng, J. Phys. Chem. A 112, 9083(2008).
[19]	B. Hajgato, M. S. Deleuze, and F. Morini, J. Phys. Chem. A 113, 7138(2009).
[20]	X. J. Chen, F. Wu, M. Yan, H. B. Li, S. X. Tian, X. Shan, K. D. Wang, Z. J. Li, and K. Z. Xu, Chem. Phys. Lett. 472, 19(2009).
[21]	F. Wu, Ph.D Dissertation, Hefei:University of Science and Technology of China (2007).
[22]	Y. F. Shi, X. Shan, E. L. Wang, H. J. Yang, W. Zhang, and X. J. Chen, Chin. J. Chem. Phys. 28, 35(2015).
[23]	M. L. Senent, Y. G. Smeyers, R. Domingues-Gomez, and M. Villa, J. Chem. Phys. 112, 5809(2000).
[24]	J. C. Pearson, K. V. L. N. Sarsty, E. Herbst, and F. C. de Lucia, J. Mol. Spectrosc. 175, 146(1996).
[25]	S. Coussan, Y. Bouteiller, J. P. Perchard, and W. Q. Zheng, J. Phys. Chem. A 102, 5789(1998).
[26]	M. Abu-samha and K. J. Borve, Phys. Rev. A 74, 042508(2006).
[27]	X. Shan, X. J. Chen, L. X. Zhou, Z. J. Li, T. Liu, X. X. Xue, and K. Z. Xu, J. Chem. Phys. 125, 154307(2006).
[28]	K. Kimura, S. Katsuwata, Y. Achiba, T. Yamazaki, and S. Iwata, Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules, New York:Halsted Press, (1981).
[29]	W. V. Niessen, G. Bieri, and L. Asbrink, J. Electron Spectrosc. Relat. Phenom. 21, 175(1980).
[30]	M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Jr. Montgomery, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision B 04, Pittsburgh PA:Gaussian, Inc., (2003).
[31]	P. Duffy, M. E. Casida, C. E. Brion, and D. P. Chong, Chem. Phys. 159, 347(1992).

Proportional views

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Get Citation

PDF

XML

Article Metrics

Article views(948) PDF downloads(677) Cited by()

Proportional views

High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers

Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China

Received Date: 2016-04-18

Rev Recd Date: 2016-05-12

Key words:

Abstract: The outer-valence binding energy spectra of ethanol in the energy range of 9-21 eV are measured by a high-resolution electron momentum spectrometer at an impact energy of 2.5 keV plus the binding energy. The electron momentum distributions for the ionization peaks corresponding to the outer-valence orbitals are obtained by deconvoluting a series of azimuthal angular correlated binding energy spectra. Comparison is made with the theoretical calculations for two conformers, trans and gauche, coexisting in the gas phase of ethanol at the level of B3LYP density functional theory with aug-cc-pVTZ basis sets. It is found that the measured electron momentum distributions for the peaks at 14.5 and 15.2 eV are in good agreement with the theoretical electron momentum distributions for the molecular orbitals of individual conformers (i.e., 8a' of trans and 9a of gauche), but not in accordance with the thermally averaged ones. It demonstrates that the high-resolution electron momentum spectrometer, by inspecting the molecular electronic structure, is a promising technique to identify different conformers in a mixed sample.

HTML

Reference (31)

[1]	E. Weigold and I. E. McCarthy, Electron Momentum Spectroscopy, New York:Kluwer Academic/Plenum Publishers, (1999).
[2]	I. E. McCarthy and E. Weigold, Rep. Prog. Phys. 54, 789(1991).
[3]	M. A. Coplan, J. H. Moore, and J. P. Doering, Rev. Mod. Phys. 66, 985(1994).
[4]	Y. Zheng, J. J. Neville, and C. E. Brion, Science 270, 786(1995).
[5]	J. J. Neville, Y. Zheng, and C. E. Brion, J. Am. Chem. Soc. 118, 10533(1996).
[6]	W. N. Pang, J. F. Gao, C. J. Ruan, R. C. Shang, A. B. Trofimov, and M. S. Deleuze, J. Chem. Phys. 112, 8043(2000).
[7]	M. S. Deleuze, W. N. Pang, A. Salam, and R. C. Shang, J. Am. Chem. Soc. 123, 4049(2001).
[8]	F. Wang and M. Downton, J. Phys. B 37, 557(2004).
[9]	X. J. Chen, F. Wu, X. Shan, and K. Z. Xu, J. Phys:Conf. Ser. 80, 012003(2007).
[10]	F. Wu, X. J. Chen, X. Shan, S. X. Tian, Z. J. Li, and K. Z. Xu, J. Phys. Chem. A 112, 4360(2008).
[11]	S. H. R. Shojaei, J. Vandenbussche, M. S. Deleuze, and P. Bultinck, J. Phys. Chem. A 117, 8388(2013).
[12]	T. Yang, G. L. Su, C. G. Ning, J. K. Deng, F. Wang, S. F. Zhang, X. G. Ren, and Y. R. Huang, J. Phys. Chem. A 111, 4927(2007).
[13]	C. G. Ning, Y. R. Huang, S. F. Zhang, J. K. Deng, K. Liu, Z. H. Luo, and F. Wang, J. Phys. Chem. A 112, 11078(2008).
[14]	S. H. R. Shojaei, F. Morini, and M. S. Deleuze, J. Phys. Chem. A 117, 1918(2013).
[15]	M. Yan, X. Shan, F. Wu, X. X. Xia, K. D. Wang, K. Z. Xu, and X. J. Chen, J. Phys. Chem. A 113, 507(2009).
[16]	X. X. Xue, M. Yan, F. Wu, X. Shan, K. Z. Xu, and X. J. Chen, Chin. J. Chem. Phys. 21, 515(2008).
[17]	C. G. Ning, Z. H. Luo, Y. R. Huang, B. Hajgat, F Morini, K. Liu, S. F. Zhang, J. K. Deng, and M. Deleuze, J. Phys. B 41, 175103(2008)
[18]	F. Morini, B. Hajgato, M. S. Deleuze, C. G. Ning, and J. K. Deng, J. Phys. Chem. A 112, 9083(2008).
[19]	B. Hajgato, M. S. Deleuze, and F. Morini, J. Phys. Chem. A 113, 7138(2009).
[20]	X. J. Chen, F. Wu, M. Yan, H. B. Li, S. X. Tian, X. Shan, K. D. Wang, Z. J. Li, and K. Z. Xu, Chem. Phys. Lett. 472, 19(2009).
[21]	F. Wu, Ph.D Dissertation, Hefei:University of Science and Technology of China (2007).
[22]	Y. F. Shi, X. Shan, E. L. Wang, H. J. Yang, W. Zhang, and X. J. Chen, Chin. J. Chem. Phys. 28, 35(2015).
[23]	M. L. Senent, Y. G. Smeyers, R. Domingues-Gomez, and M. Villa, J. Chem. Phys. 112, 5809(2000).
[24]	J. C. Pearson, K. V. L. N. Sarsty, E. Herbst, and F. C. de Lucia, J. Mol. Spectrosc. 175, 146(1996).
[25]	S. Coussan, Y. Bouteiller, J. P. Perchard, and W. Q. Zheng, J. Phys. Chem. A 102, 5789(1998).
[26]	M. Abu-samha and K. J. Borve, Phys. Rev. A 74, 042508(2006).
[27]	X. Shan, X. J. Chen, L. X. Zhou, Z. J. Li, T. Liu, X. X. Xue, and K. Z. Xu, J. Chem. Phys. 125, 154307(2006).
[28]	K. Kimura, S. Katsuwata, Y. Achiba, T. Yamazaki, and S. Iwata, Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules, New York:Halsted Press, (1981).
[29]	W. V. Niessen, G. Bieri, and L. Asbrink, J. Electron Spectrosc. Relat. Phenom. 21, 175(1980).
[30]	M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Jr. Montgomery, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision B 04, Pittsburgh PA:Gaussian, Inc., (2003).
[31]	P. Duffy, M. E. Casida, C. E. Brion, and D. P. Chong, Chem. Phys. 159, 347(1992).

High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers

doi: 10.1063/1674-0068/29/cjcp1604080

Abstract

References

Proportional views

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related