메뉴 건너뛰기




Volumn 133, Issue 21, 2010, Pages

A Hirshfeld-I interpretation of the charge distribution, dipole and quadrupole moments of the halogenated acetylenes FCCH, ClCCH, BrCCH, and ICCH

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGE; ATOMIC DIPOLE; BASIS SETS; ELECTRON DENSITIES; IN-SITU; INDUCED DIPOLES; MOLECULAR DIPOLE; MOLECULAR DIPOLE MOMENT; MOLECULAR QUADRUPOLE MOMENTS; QUADRUPOLE MOMENTS; QUADRUPOLES;

EID: 79251488485     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3511784     Document Type: Article
Times cited : (11)

References (43)
  • 1
    • 33749609681 scopus 로고    scopus 로고
    • Relationship between the charge distribution and dipole moment functions of CO and the related molecules CS, SiO, and SiS
    • DOI 10.1021/jp058279z
    • J. F. Harrison, J. Phys. Chem. A 110, 10848 (2006). 10.1021/jp058279z (Pubitemid 44547230)
    • (2006) Journal of Physical Chemistry A , vol.110 , Issue.37 , pp. 10848-10857
    • Harrison, J.F.1
  • 2
    • 41049103642 scopus 로고    scopus 로고
    • Dipole and quadrupole moment functions of the hydrogen halides HF, HCl, HBr, and HI: A Hirshfeld interpretation
    • DOI 10.1063/1.2897445
    • J. F. Harrison, J. Chem. Phys. 128, 114320 (2008). 10.1063/1.2897445 (Pubitemid 351423214)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.11 , pp. 114320
    • Harrison, J.F.1
  • 3
    • 68249098190 scopus 로고    scopus 로고
    • 10.1063/1.3190330
    • J. F. Harrison, J. Chem. Phys. 131, 044117 (2009). 10.1063/1.3190330
    • (2009) J. Chem. Phys. , vol.131 , pp. 044117
    • Harrison, J.F.1
  • 13
    • 0037342736 scopus 로고    scopus 로고
    • 10.1002/jcc.10239
    • G. Maroulis, J. Comp. Chem. 24, 443 (2003). 10.1002/jcc.10239
    • (2003) J. Comp. Chem. , vol.24 , pp. 443
    • Maroulis, G.1
  • 24
  • 28
    • 79251471196 scopus 로고
    • NASA Tech. Mem. 103918, Moffet Field, CA.
    • H. Partridge, NASA Tech. Mem. 103918, Moffet Field, CA (1992).
    • (1992)
    • Partridge, H.1
  • 29
    • 0010957207 scopus 로고
    • 10.1016/0022-2852(76)90046-1
    • G. Strey and I. M. Mills, J. Mol. Spectrosc. 59, 103 (1976). 10.1016/0022-2852(76)90046-1
    • (1976) J. Mol. Spectrosc. , vol.59 , pp. 103
    • Strey, G.1    Mills, I.M.2
  • 30
    • 0000869405 scopus 로고    scopus 로고
    • 10.1016/S0009-2614(99)00269-9
    • A. Halkier and S. Coriani, Chem. Phys. Lett. 303, 408 (1999). 10.1016/S0009-2614(99)00269-9
    • (1999) Chem. Phys. Lett. , vol.303 , pp. 408
    • Halkier, A.1    Coriani, S.2
  • 31
    • 79251524662 scopus 로고    scopus 로고
    • MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2006.1, J. Almof, R. D. Amos, M. J. O. Deegan et al.
    • MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2006.1, J. Almof, R. D. Amos, M. J. O. Deegan et al.
  • 34
    • 33745444250 scopus 로고    scopus 로고
    • An experimentalist's reply to 'what is an atom in a molecule?'
    • DOI 10.1021/jp060761
    • C. F. Matta and R. F. W. Bader, J. Phys. Chem. A 110, 6365 (2006). 10.1021/jp060761 (Pubitemid 43953099)
    • (2006) Journal of Physical Chemistry A , vol.110 , Issue.19 , pp. 6365-6371
    • Matta, C.F.1    Bader, R.F.W.2
  • 36
    • 34547602661 scopus 로고    scopus 로고
    • Uniqueness and basis set dependence of iterative Hirshfeld charges
    • DOI 10.1016/j.cplett.2007.07.014, PII S000926140700930X
    • P. Bultinck, P. W. Ayers, S. Fias, K. Tiels, and C. Van Alsenoy, Chem. Phys. Lett. 444, 205 (2007). 10.1016/j.cplett.2007.07.014 (Pubitemid 47198608)
    • (2007) Chemical Physics Letters , vol.444 , Issue.1-3 , pp. 205-208
    • Bultinck, P.1    Ayers, P.W.2    Fias, S.3    Tiels, K.4    Van Alsenoy, C.5
  • 39
    • 0024845170 scopus 로고
    • 10.1021/ja00207a003
    • L. C. Allen, J. Am. Chem. Soc. 111, 9003 (1989). 10.1021/ja00207a003
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 9003
    • Allen, L.C.1
  • 41
    • 36849109127 scopus 로고
    • 10.1063/1.1841219
    • E. R. Davidson, J. Chem. Phys. 46, 3320 (1966). 10.1063/1.1841219
    • (1966) J. Chem. Phys. , vol.46 , pp. 3320
    • Davidson, E.R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.