메뉴 건너뛰기




Volumn 1017, Issue , 2013, Pages 182-187

Rapid estimation of vibrational zero-point energies of silicon compounds

Author keywords

Empirical ZPE; Silicon compounds; Theory experiment correlation; Zero point energy; ZPE

Indexed keywords


EID: 84879452460     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2013.05.028     Document Type: Article
Times cited : (5)

References (52)
  • 1
    • 0008892918 scopus 로고    scopus 로고
    • Influence of the vibrational zero-point energy correction on the amine inversion barrier and the far-infrared spectrum of methylamine
    • Smeyers Y.G., Villa M. Influence of the vibrational zero-point energy correction on the amine inversion barrier and the far-infrared spectrum of methylamine. Chem. Phys. Lett. 2000, 324:273-278.
    • (2000) Chem. Phys. Lett. , vol.324 , pp. 273-278
    • Smeyers, Y.G.1    Villa, M.2
  • 3
    • 0037200293 scopus 로고    scopus 로고
    • Anharmonicity effects on zero point energies of weakly bound molecular clusters
    • Dykstra C.E., Shuler K., Young R.A., Bai Z. Anharmonicity effects on zero point energies of weakly bound molecular clusters. J. Mol. Struct. (Theochem) 2002, 591:11-18.
    • (2002) J. Mol. Struct. (Theochem) , vol.591 , pp. 11-18
    • Dykstra, C.E.1    Shuler, K.2    Young, R.A.3    Bai, Z.4
  • 4
    • 0001247734 scopus 로고
    • Structure dependent regularities of zero-point plus heat content energies in organic molecules
    • Fliszar S., Poliquin F., Badilescu I., Vauthier E. Structure dependent regularities of zero-point plus heat content energies in organic molecules. Can. J. Chem. 1988, 66:300-303.
    • (1988) Can. J. Chem. , vol.66 , pp. 300-303
    • Fliszar, S.1    Poliquin, F.2    Badilescu, I.3    Vauthier, E.4
  • 5
    • 0003775182 scopus 로고
    • Additivity of vibrational zero-point energy
    • Oi T., Popowics A., Ischida T. Additivity of vibrational zero-point energy. J. Phys. Chem. 1986, 90:3080-3088.
    • (1986) J. Phys. Chem. , vol.90 , pp. 3080-3088
    • Oi, T.1    Popowics, A.2    Ischida, T.3
  • 6
    • 33845551065 scopus 로고
    • Correlation of zero-point energy with molecular structure and molecular forces. Development of the approximation
    • Oi T., Ischida T. Correlation of zero-point energy with molecular structure and molecular forces. Development of the approximation. J. Phys. Chem. 1983, 87:1067-1073.
    • (1983) J. Phys. Chem. , vol.87 , pp. 1067-1073
    • Oi, T.1    Ischida, T.2
  • 7
    • 0842277002 scopus 로고
    • Correlation of zero-point energy with molecular structure and molecular forces. III: approximation for H/D isotope shifts and linear frequency sum rule
    • Oi T., Ischida T. Correlation of zero-point energy with molecular structure and molecular forces. III: approximation for H/D isotope shifts and linear frequency sum rule. J. Phys. Chem. 1984, 88:2057-2061.
    • (1984) J. Phys. Chem. , vol.88 , pp. 2057-2061
    • Oi, T.1    Ischida, T.2
  • 9
    • 0001753018 scopus 로고
    • A simple formula for the zero-point energies of hydrocarbons
    • Schulman J.M., Disch R.L. A simple formula for the zero-point energies of hydrocarbons. Chem. Phys. Lett. 1985, 113:291-293.
    • (1985) Chem. Phys. Lett. , vol.113 , pp. 291-293
    • Schulman, J.M.1    Disch, R.L.2
  • 10
    • 0000842977 scopus 로고
    • Estimation of zero-point energies of compounds containing N, O, Cl and F atoms
    • Ibrahim M.R., Fataftah Z.A. Estimation of zero-point energies of compounds containing N, O, Cl and F atoms. Chem. Phys. Lett. 1986, 125:149-154.
    • (1986) Chem. Phys. Lett. , vol.125 , pp. 149-154
    • Ibrahim, M.R.1    Fataftah, Z.A.2
  • 11
    • 26344456200 scopus 로고
    • Estimation of zero-point energies of bromo and thio compounds
    • Ibrahim M.R., Fataftah Z.A. Estimation of zero-point energies of bromo and thio compounds. Chem. Phys. Lett. 1987, 136:583-586.
    • (1987) Chem. Phys. Lett. , vol.136 , pp. 583-586
    • Ibrahim, M.R.1    Fataftah, Z.A.2
  • 12
    • 84879458177 scopus 로고    scopus 로고
    • Vibrational zero-point energies of non-aromatic silicon compounds
    • 116-113.
    • AbdulHussain N.S., Fleifel I.A. Vibrational zero-point energies of non-aromatic silicon compounds. J. Basrah Res. 2012, 38. 116-113.
    • (2012) J. Basrah Res. , vol.38
    • AbdulHussain, N.S.1    Fleifel, I.A.2
  • 14
    • 10744227583 scopus 로고    scopus 로고
    • Vibrational zero-point energies of bromo compounds
    • Rahal M., El Hajbi A. Vibrational zero-point energies of bromo compounds. J. Mol. Struct. (Theochem) 2004, 668:197-200.
    • (2004) J. Mol. Struct. (Theochem) , vol.668 , pp. 197-200
    • Rahal, M.1    El Hajbi, A.2
  • 15
    • 0842341771 scopus 로고
    • Development and use of quantum mechanical molecular models.76. AM1: a new general purpose quantum mechanical molecular model
    • Dewar M.J.S., Zoebisch E.G., Healy E.F., Stewart J.J.P. Development and use of quantum mechanical molecular models.76. AM1: a new general purpose quantum mechanical molecular model. J. Am. Chem. Soc. 1985, 107:3902-3909.
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902-3909
    • Dewar, M.J.S.1    Zoebisch, E.G.2    Healy, E.F.3    Stewart, J.J.P.4
  • 17
  • 18
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behavior
    • Becke A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. 1988, A38:3098-3100.
    • (1988) Phys. Rev. , vol.A38 , pp. 3098-3100
    • Becke, A.D.1
  • 19
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 20
    • 0345491105 scopus 로고
    • Development of the colle-salvetti conelation energy formula into a functional of the electron density
    • Lee C., Yang W., Paar R.G. Development of the colle-salvetti conelation energy formula into a functional of the electron density. Phys. Rev. 1988, B37:785-789.
    • (1988) Phys. Rev. , vol.B37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Paar, R.G.3
  • 22
    • 0041532305 scopus 로고
    • The millimetre wave spectrum of trichlorosilane
    • Smith J.G. The millimetre wave spectrum of trichlorosilane. J. Mol. Spect. 1986, 120:110-117.
    • (1986) J. Mol. Spect. , vol.120 , pp. 110-117
    • Smith, J.G.1
  • 23
    • 0037129450 scopus 로고    scopus 로고
    • Direct ab initio dynamics studies of the reactions of H with SiH4-nCln(n=1-3)
    • Zhang Q., Wang S., Gu Y. Direct ab initio dynamics studies of the reactions of H with SiH4-nCln(n=1-3). J. Phys. Chem. A 2002, 106:3796-3803.
    • (2002) J. Phys. Chem. A , vol.106 , pp. 3796-3803
    • Zhang, Q.1    Wang, S.2    Gu, Y.3
  • 27
    • 0035853933 scopus 로고    scopus 로고
    • The structure and spectra of 1-silylpropyne: scaled quantum-chemical forcefields and vibrational effects
    • Khaikin L.S., Grikina O.E., Sipachev V.A., Traetteberg M. The structure and spectra of 1-silylpropyne: scaled quantum-chemical forcefields and vibrational effects. J. Mol. Struct. 2001, 567:85-99.
    • (2001) J. Mol. Struct. , vol.567 , pp. 85-99
    • Khaikin, L.S.1    Grikina, O.E.2    Sipachev, V.A.3    Traetteberg, M.4
  • 28
    • 0002004438 scopus 로고    scopus 로고
    • The conformations of bromomethyl dimethyl silane and bromomethyl dimethyl silane-d1 as studied by vibrational spectroscopy and by ab initio calculations
    • Aleksa V., Klaeboe P., Nielsen C.J., Tanevska V., Guirgis G.A. The conformations of bromomethyl dimethyl silane and bromomethyl dimethyl silane-d1 as studied by vibrational spectroscopy and by ab initio calculations. Vib. Spectrosc. 1998, 17:1-30.
    • (1998) Vib. Spectrosc. , vol.17 , pp. 1-30
    • Aleksa, V.1    Klaeboe, P.2    Nielsen, C.J.3    Tanevska, V.4    Guirgis, G.A.5
  • 29
    • 0001532675 scopus 로고
    • Vibrational spectrum of disilane
    • Bethke G.W., Wilson M.K. Vibrational spectrum of disilane. J. Chem. Phys. 1957, 26:1107-1117.
    • (1957) J. Chem. Phys. , vol.26 , pp. 1107-1117
    • Bethke, G.W.1    Wilson, M.K.2
  • 30
    • 82255193991 scopus 로고    scopus 로고
    • Conformational preferences of Si-Ph, H and Si-Ph, Me silacyclohexanes and 1,3-thiasilacyclohexanes. Additivity of conformational energies in 1,1-disubstituted heterocyclohexanes
    • Shainyan B.A., Kleinpeter E. Conformational preferences of Si-Ph, H and Si-Ph, Me silacyclohexanes and 1,3-thiasilacyclohexanes. Additivity of conformational energies in 1,1-disubstituted heterocyclohexanes. Tetrahedron 2012, 68:114-125.
    • (2012) Tetrahedron , vol.68 , pp. 114-125
    • Shainyan, B.A.1    Kleinpeter, E.2
  • 31
    • 0031549607 scopus 로고    scopus 로고
    • Thermochemistry and thermal decomposition of the chlorinated disilanes (Si2HnCl6-n, n=0-6) studied by ab initio molecular orbital methods
    • Swihart M.T., Carr R.W. Thermochemistry and thermal decomposition of the chlorinated disilanes (Si2HnCl6-n, n=0-6) studied by ab initio molecular orbital methods. J. Phys. Chem. A 1997, 101:7434-7445.
    • (1997) J. Phys. Chem. A , vol.101 , pp. 7434-7445
    • Swihart, M.T.1    Carr, R.W.2
  • 33
    • 0034641358 scopus 로고    scopus 로고
    • 0 structural parameters, conformational stability, vibrational assignment, and ab initio calculations of vinyl silyl chloride
    • 0 structural parameters, conformational stability, vibrational assignment, and ab initio calculations of vinyl silyl chloride. J. Mol. Struct. (THEOCHEM) 2000, 525:191-208.
    • (2000) J. Mol. Struct. (THEOCHEM) , vol.525 , pp. 191-208
    • Durig, J.R.1    Nashed, Y.E.2    Qtaitat, M.A.3    Guirgis, G.A.4
  • 34
    • 18244385528 scopus 로고    scopus 로고
    • Infrared and raman spectra, conformational analysis, ab initio calculations and vibrational assignment of 2-chloroethylsilyl chloride
    • Pana C., Guirgis G.A., Durig J.R. Infrared and raman spectra, conformational analysis, ab initio calculations and vibrational assignment of 2-chloroethylsilyl chloride. J. Mol. Struct. 2005, 742:199-213.
    • (2005) J. Mol. Struct. , vol.742 , pp. 199-213
    • Pana, C.1    Guirgis, G.A.2    Durig, J.R.3
  • 36
    • 0033539539 scopus 로고    scopus 로고
    • Raman and infrared spectra, conformational stability, ab initio calculations and vibrational assignments for 2-chloroethyl silane
    • Guirgis G.A., Nashed Y.E., Durig J.R. Raman and infrared spectra, conformational stability, ab initio calculations and vibrational assignments for 2-chloroethyl silane. J. Mol. Struct. 1999, 510:13-34.
    • (1999) J. Mol. Struct. , vol.510 , pp. 13-34
    • Guirgis, G.A.1    Nashed, Y.E.2    Durig, J.R.3
  • 38
    • 22544446458 scopus 로고    scopus 로고
    • Theoretical study of ethanethiol adsorption on HZSM-5 zeolite
    • Lü R., Qiu G., Liu C. Theoretical study of ethanethiol adsorption on HZSM-5 zeolite. J. Nat. Gas Chem. 2005, 14:119-124.
    • (2005) J. Nat. Gas Chem. , vol.14 , pp. 119-124
    • Lü, R.1    Qiu, G.2    Liu, C.3
  • 39
    • 49349085727 scopus 로고    scopus 로고
    • Structure, vibrational spectra, and DFT and ab initio calculations of silacyclobutanes
    • Abdulaziz A.A., Jaan L. Structure, vibrational spectra, and DFT and ab initio calculations of silacyclobutanes. Organometallics 2008, 27:435-3443.
    • (2008) Organometallics , vol.27 , pp. 435-3443
    • Abdulaziz, A.A.1    Jaan, L.2
  • 40
    • 0000294329 scopus 로고    scopus 로고
    • 0 structural parameters, vibrational assignment, barriers to internal rotation, and ab initio calculations of ethylsilane
    • 0 structural parameters, vibrational assignment, barriers to internal rotation, and ab initio calculations of ethylsilane. Struct. Chem. 1998, 9:255-264.
    • (1998) Struct. Chem. , vol.9 , pp. 255-264
    • Mohamed, T.A.1    Guirgis, G.A.2    Nashed, Y.E.3    Durig, J.R.4
  • 42
    • 0037443785 scopus 로고    scopus 로고
    • Spectra and structure of silicon containing compounds. XXXII. Raman and infrared spectra, conformational stability, vibrational assignment and ab initio calculations of n-propylsilane-d0 and Si-d3
    • Durig J.R., Pana C., Guirgis G.A. Spectra and structure of silicon containing compounds. XXXII. Raman and infrared spectra, conformational stability, vibrational assignment and ab initio calculations of n-propylsilane-d0 and Si-d3. Spectrochim. Acta Part A 2003, 59:979-1002.
    • (2003) Spectrochim. Acta Part A , vol.59 , pp. 979-1002
    • Durig, J.R.1    Pana, C.2    Guirgis, G.A.3
  • 45
    • 0042377606 scopus 로고    scopus 로고
    • Structural parameters, barriers to internal rotation, normal coordinate analysis and quantum mechanics calculations of 1,1,1-trimethyldisilane
    • Mohamed T.A. Structural parameters, barriers to internal rotation, normal coordinate analysis and quantum mechanics calculations of 1,1,1-trimethyldisilane. J. Mol. Struct. (Theochem) 2003, 635:161-172.
    • (2003) J. Mol. Struct. (Theochem) , vol.635 , pp. 161-172
    • Mohamed, T.A.1
  • 46
    • 0012298319 scopus 로고
    • Spectra and structure of small ring compounds. LXV. Raman and infrared spectra, conformational stability, and vibrational assignment of cyclopentylsilane
    • Durig J.R., Zhao W., Zhu X., Geyer T.J., Dakkouri M. Spectra and structure of small ring compounds. LXV. Raman and infrared spectra, conformational stability, and vibrational assignment of cyclopentylsilane. J. Mol. Struct. 1995, 351:31-49.
    • (1995) J. Mol. Struct. , vol.351 , pp. 31-49
    • Durig, J.R.1    Zhao, W.2    Zhu, X.3    Geyer, T.J.4    Dakkouri, M.5
  • 47
    • 33644550680 scopus 로고    scopus 로고
    • Raman and infrared studies supported by ab initio calculations for the determination of conformational stability, silyl rotational barrier and structural parameters of cyclohexyl silane
    • Zheng C., Subramaniam S., Kalasinsky V.F., Durig J.R. Raman and infrared studies supported by ab initio calculations for the determination of conformational stability, silyl rotational barrier and structural parameters of cyclohexyl silane. J. Mol. Struct. 2006, 785:143-159.
    • (2006) J. Mol. Struct. , vol.785 , pp. 143-159
    • Zheng, C.1    Subramaniam, S.2    Kalasinsky, V.F.3    Durig, J.R.4
  • 48
    • 0000851867 scopus 로고    scopus 로고
    • Conformational stability, structural parameters, vibrational frequencies, and raman and infrared intensities of allylsilane
    • Guirgis G.A., Nashed Y.E., Gounev T.K., Durig J.R. Conformational stability, structural parameters, vibrational frequencies, and raman and infrared intensities of allylsilane. Struct. Chem. 1998, 9:265-277.
    • (1998) Struct. Chem. , vol.9 , pp. 265-277
    • Guirgis, G.A.1    Nashed, Y.E.2    Gounev, T.K.3    Durig, J.R.4
  • 49
    • 0037445902 scopus 로고    scopus 로고
    • Spectra and structure of silicon containing compounds XXXV infrared and Raman spectra, vibrational assignment, conformational stability and ab initio calculations of dichloromethyldimethyl silane
    • Guirgis G.A., Zhengb C., Nashed Y.E., Mohamed T.A., Durig J.R. Spectra and structure of silicon containing compounds XXXV infrared and Raman spectra, vibrational assignment, conformational stability and ab initio calculations of dichloromethyldimethyl silane. J. Mol. Struct. 2003, 649:7-24.
    • (2003) J. Mol. Struct. , vol.649 , pp. 7-24
    • Guirgis, G.A.1    Zhengb, C.2    Nashed, Y.E.3    Mohamed, T.A.4    Durig, J.R.5
  • 50
    • 0043239340 scopus 로고    scopus 로고
    • Infrared and raman spectra, conformational stability, vibrational assignment and ab initio calculations of methylvinyl silyl chloride
    • Durig J.R., Hur S.W., Guirgis G.A. Infrared and raman spectra, conformational stability, vibrational assignment and ab initio calculations of methylvinyl silyl chloride. Spectrochim. Acta Part A 2003, 59:2449-2471.
    • (2003) Spectrochim. Acta Part A , vol.59 , pp. 2449-2471
    • Durig, J.R.1    Hur, S.W.2    Guirgis, G.A.3
  • 51
    • 0011083273 scopus 로고    scopus 로고
    • Harmonic vibrational frequencies: an evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors
    • Scott A.P., Radom Leo Harmonic vibrational frequencies: an evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors. J. Phys. Chem. 1996, 100:16502-16513.
    • (1996) J. Phys. Chem. , vol.100 , pp. 16502-16513
    • Scott, A.P.1    Radom, L.2
  • 52
    • 0037085673 scopus 로고    scopus 로고
    • Extension of the density functional derived scaled quantum mechanical force field procedure
    • Kalincsák Ferenc., Pongor Gábor. Extension of the density functional derived scaled quantum mechanical force field procedure. Spectrochim. Acta Part A 2002, 58:999-1011.
    • (2002) Spectrochim. Acta Part A , vol.58 , pp. 999-1011
    • Kalincsák, F.1    Pongor, Gábor.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.