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Volumn 988, Issue , 2012, Pages 34-41

Electric quadrupole and hexadecapole moment, dipole polarizability and hyperpolarizability of the copper tetramer (Cu4) from pseudopotential calculations and a comparison with all-electron ab initio results

Author keywords

Ab initio; Copper tetramer; DFT; Hyperpolarizability; Polarizability; Pseudopotentials

Indexed keywords


EID: 84859422542     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.02.025     Document Type: Article
Times cited : (9)

References (61)
  • 5
    • 58149149633 scopus 로고    scopus 로고
    • 3 (X = Al, Ga, In and Y = P, As): III-V semiconductor clusters. An ab initio comparative study
    • and references therein
    • 3 (X = Al, Ga, In and Y = P, As): III-V semiconductor clusters. An ab initio comparative study. J. Phys. Chem. A 2008, 112:13662-13671. and references therein.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 13662-13671
    • Karamanis, P.1    Pouchan, C.2    Leszczynski, J.3
  • 6
    • 0000430589 scopus 로고
    • Linear and nonlinear optical properties of small silicon clusters
    • Rantala T.T., Stockman M.I., Jelski D.A., George T.F. Linear and nonlinear optical properties of small silicon clusters. J. Chem. Phys. 1990, 93:7427-7438.
    • (1990) J. Chem. Phys. , vol.93 , pp. 7427-7438
    • Rantala, T.T.1    Stockman, M.I.2    Jelski, D.A.3    George, T.F.4
  • 7
    • 0031162503 scopus 로고    scopus 로고
    • Ab initio calculations for the polarizabilities of small semiconductor clusters
    • Vasiliev I., öĝüt S., Chelikowsky J.R. Ab initio calculations for the polarizabilities of small semiconductor clusters. Phys. Rev. Lett. 1997, 78:4805-4808.
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 4805-4808
    • Vasiliev, I.1    öĝüt, S.2    Chelikowsky, J.R.3
  • 9
    • 0005744966 scopus 로고
    • Compact effective potentials and efficient shared-exponent basis-sets for the 1st-row and 2nd-row atoms
    • Stevens W.J., Basch H., Krauss J. Compact effective potentials and efficient shared-exponent basis-sets for the 1st-row and 2nd-row atoms. J. Chem. Phys. 1984, 81:6026-6033.
    • (1984) J. Chem. Phys. , vol.81 , pp. 6026-6033
    • Stevens, W.J.1    Basch, H.2    Krauss, J.3
  • 10
    • 0001510524 scopus 로고
    • Relativistic compact effective potentials and efficient, shared-exponent basis-sets for the 3rd-row, 4th-row, and 5th-row atoms
    • Stevens W.J., Krauss M., Basch H., Jasien P.G. Relativistic compact effective potentials and efficient, shared-exponent basis-sets for the 3rd-row, 4th-row, and 5th-row atoms. Can. J. Chem. 1992, 70:612-630.
    • (1992) Can. J. Chem. , vol.70 , pp. 612-630
    • Stevens, W.J.1    Krauss, M.2    Basch, H.3    Jasien, P.G.4
  • 11
    • 34548254354 scopus 로고
    • Effective core potential methods for the lanthanides
    • Cundari T.R., Stevens W.J. Effective core potential methods for the lanthanides. J. Chem. Phys. 1993, 98:5555-5565.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5555-5565
    • Cundari, T.R.1    Stevens, W.J.2
  • 12
    • 10844281820 scopus 로고    scopus 로고
    • 4 from depolarized collision-induced light scattering experiments, ab initio and density functional theory calculations
    • 4 from depolarized collision-induced light scattering experiments, ab initio and density functional theory calculations. J. Chem. Phys. 2004, 121:10411-10418.
    • (2004) J. Chem. Phys. , vol.121 , pp. 10411-10418
    • Hohm, U.1    Maroulis, G.2
  • 14
    • 84555213689 scopus 로고    scopus 로고
    • Molecular geometry, charge distribution and polarization in platinum nitrides. An ab initio and density functional theory study of PtNN, PtPtNN, NPtPtN, and NNPtNN
    • Xenides D., Maroulis G. Molecular geometry, charge distribution and polarization in platinum nitrides. An ab initio and density functional theory study of PtNN, PtPtNN, NPtPtN, and NNPtNN. J. Comput. Meth. Sci. Eng. 2006, 6:201-209.
    • (2006) J. Comput. Meth. Sci. Eng. , vol.6 , pp. 201-209
    • Xenides, D.1    Maroulis, G.2
  • 16
    • 33846603528 scopus 로고    scopus 로고
    • On the performance of DFT methods on electric polarizability and hyperpolarizability calculations for the lithium tetramer
    • Maroulis G., Xenides D. On the performance of DFT methods on electric polarizability and hyperpolarizability calculations for the lithium tetramer. Comput. Lett. 2005, 1:246-252.
    • (2005) Comput. Lett. , vol.1 , pp. 246-252
    • Maroulis, G.1    Xenides, D.2
  • 18
    • 84987159674 scopus 로고
    • Evaluating the performance of correlated methods in molecular property calculations: pattern recognition and clustering in spaces of theoretical descriptions
    • Maroulis G. Evaluating the performance of correlated methods in molecular property calculations: pattern recognition and clustering in spaces of theoretical descriptions. Int. J. Quant. Chem. 1995, 55:173-180.
    • (1995) Int. J. Quant. Chem. , vol.55 , pp. 173-180
    • Maroulis, G.1
  • 19
    • 0000981619 scopus 로고    scopus 로고
    • On the accurate theoretical determination of the static hyperpolarizability of trans-butadiene
    • Maroulis G. On the accurate theoretical determination of the static hyperpolarizability of trans-butadiene. J. Chem. Phys. 1999, 111:583-591.
    • (1999) J. Chem. Phys. , vol.111 , pp. 583-591
    • Maroulis, G.1
  • 20
    • 0034249847 scopus 로고    scopus 로고
    • Static hyperpolarizability of the water dimer and the interaction hyperpolarizability of two water molecules
    • Maroulis G. Static hyperpolarizability of the water dimer and the interaction hyperpolarizability of two water molecules. J. Chem. Phys. 2000, 113:1813-1820.
    • (2000) J. Chem. Phys. , vol.113 , pp. 1813-1820
    • Maroulis, G.1
  • 23
    • 0000757103 scopus 로고
    • Permanent and induced molecular moments and long-range intermolecular forces
    • Buckingham A.D. Permanent and induced molecular moments and long-range intermolecular forces. Adv. Chem. Phys. 1967, 12:107-142.
    • (1967) Adv. Chem. Phys. , vol.12 , pp. 107-142
    • Buckingham, A.D.1
  • 24
    • 33845716592 scopus 로고
    • Theory of molecular polarizabilities
    • McLean A.D., Yoshimine M. Theory of molecular polarizabilities. J. Chem. Phys. 1967, 47:1927-1935.
    • (1967) J. Chem. Phys. , vol.47 , pp. 1927-1935
    • McLean, A.D.1    Yoshimine, M.2
  • 30
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 31
    • 10844264917 scopus 로고
    • Basis set selection for molecular calculations
    • Davidson E.R., Feller D. Basis set selection for molecular calculations. Chem. Rev. 1986, 86:681-696.
    • (1986) Chem. Rev. , vol.86 , pp. 681-696
    • Davidson, E.R.1    Feller, D.2
  • 32
  • 33
    • 84990635709 scopus 로고
    • Double and quadruple zeta contracted gaussian basis sets for hydrogen through neon
    • Thakkar A.J., Koga T., Sato M., Hoffmeyer R.E. Double and quadruple zeta contracted gaussian basis sets for hydrogen through neon. Int. J. Quant. Chem. 1993, 27:343-354.
    • (1993) Int. J. Quant. Chem. , vol.27 , pp. 343-354
    • Thakkar, A.J.1    Koga, T.2    Sato, M.3    Hoffmeyer, R.E.4
  • 35
    • 79251631464 scopus 로고    scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
    • Prascher B.P., Woon D.E., Peterson K.A., Dunning T.H., Wilson A.K. Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg. Theor. Chem. Acc. 2011, 128:69-82.
    • (2011) Theor. Chem. Acc. , vol.128 , pp. 69-82
    • Prascher, B.P.1    Woon, D.E.2    Peterson, K.A.3    Dunning, T.H.4    Wilson, A.K.5
  • 36
    • 0001853519 scopus 로고
    • Polarized basis sets for high-level-correlated calculations of molecular electric properties. VIII. Elements of the group IIb: Zn, Cd, Hg
    • Kellö V., Sadlej A.J. Polarized basis sets for high-level-correlated calculations of molecular electric properties. VIII. Elements of the group IIb: Zn, Cd, Hg. Theor. Chim. Acta. 1995, 91:353-371.
    • (1995) Theor. Chim. Acta. , vol.91 , pp. 353-371
    • Kellö, V.1    Sadlej, A.J.2
  • 37
    • 34247173791 scopus 로고    scopus 로고
    • Rational design of atomic gaussian basis sets for ab initio calculations of the dipole polarizabilities and hyperpolarizabilities. I. Optimized polarization sets for the first-row atoms from B to F
    • Zuev M.B., Nefediev S.E. Rational design of atomic gaussian basis sets for ab initio calculations of the dipole polarizabilities and hyperpolarizabilities. I. Optimized polarization sets for the first-row atoms from B to F. J. Comput. Meth. Sci. Eng. 2004, 4:481-491.
    • (2004) J. Comput. Meth. Sci. Eng. , vol.4 , pp. 481-491
    • Zuev, M.B.1    Nefediev, S.E.2
  • 38
    • 67049146263 scopus 로고    scopus 로고
    • Some considerations about gaussian basis sets for electric property calculations
    • Arruda P.M., Canal Neto A., Jorge F.E. Some considerations about gaussian basis sets for electric property calculations. Int. J. Quant. Chem. 2009, 109:1189-1199.
    • (2009) Int. J. Quant. Chem. , vol.109 , pp. 1189-1199
    • Arruda, P.M.1    Canal Neto, A.2    Jorge, F.E.3
  • 39
    • 75649123485 scopus 로고    scopus 로고
    • Polarized basis sets for accurate calculations of static and dynamic electric properties of molecules
    • Baranowska A., Sadlej A.J. Polarized basis sets for accurate calculations of static and dynamic electric properties of molecules. J. Comput. Chem. 2010, 31:552-560.
    • (2010) J. Comput. Chem. , vol.31 , pp. 552-560
    • Baranowska, A.1    Sadlej, A.J.2
  • 40
    • 84555189498 scopus 로고    scopus 로고
    • An augmented Gaussian basis set for calculations of molecular polarizabilities on platinum compounds
    • de Berrêdo R.C., Jorge F.E., Jorge S.S., Centoducatte R. An augmented Gaussian basis set for calculations of molecular polarizabilities on platinum compounds. Comput. Theor. Chem. 2011, 965:236-239.
    • (2011) Comput. Theor. Chem. , vol.965 , pp. 236-239
    • de Berrêdo, R.C.1    Jorge, F.E.2    Jorge, S.S.3    Centoducatte, R.4
  • 42
    • 0006568132 scopus 로고
    • Quadrupole polarizabilities and hyperpolarizabilities of Kr and Xe from fourth- order many-body perturbation theory calculations
    • Maroulis G., Thakkar A.J. Quadrupole polarizabilities and hyperpolarizabilities of Kr and Xe from fourth- order many-body perturbation theory calculations. J. Chem. Phys. 1988, 89:7320-7323.
    • (1988) J. Chem. Phys. , vol.89 , pp. 7320-7323
    • Maroulis, G.1    Thakkar, A.J.2
  • 45
    • 4043084146 scopus 로고
    • Electric polarizabilities and hyperpolarizabilities for the ground state of the nitrogen molecule
    • Maroulis G., Bishop D.M. Electric polarizabilities and hyperpolarizabilities for the ground state of the nitrogen molecule. Mol. Phys. 1986, 58:273-283.
    • (1986) Mol. Phys. , vol.58 , pp. 273-283
    • Maroulis, G.1    Bishop, D.M.2
  • 46
    • 0001521894 scopus 로고
    • Electric moments, polarizabilities and hyperpolarizabilities for carbon disulfide from accurate SCF calculations
    • Maroulis G. Electric moments, polarizabilities and hyperpolarizabilities for carbon disulfide from accurate SCF calculations. Chem. Phys. Lett. 1992, 199:250-256.
    • (1992) Chem. Phys. Lett. , vol.199 , pp. 250-256
    • Maroulis, G.1
  • 47
    • 4243334034 scopus 로고    scopus 로고
    • Molecules in static electric fields: Linear and nonlinear polarizability of HCN and HCP
    • Maroulis G., Pouchan C. Molecules in static electric fields: Linear and nonlinear polarizability of HCN and HCP. Phys. Rev. A 1998, 57:2247-2440.
    • (1998) Phys. Rev. A , vol.57 , pp. 2247-2440
    • Maroulis, G.1    Pouchan, C.2
  • 48
    • 0038353899 scopus 로고    scopus 로고
    • Electric (hyper)polarizability derivatives for the symmetric stretching of carbon dioxide
    • Maroulis G. Electric (hyper)polarizability derivatives for the symmetric stretching of carbon dioxide. Chem. Phys. 2003, 291:81-95.
    • (2003) Chem. Phys. , vol.291 , pp. 81-95
    • Maroulis, G.1
  • 50
    • 0001398989 scopus 로고    scopus 로고
    • Hexadecapole moment, dipole and quadrupole polarizability of sulphur hexafluoride
    • Maroulis G. Hexadecapole moment, dipole and quadrupole polarizability of sulphur hexafluoride. Chem. Phys. Lett. 1999, 312:255-261.
    • (1999) Chem. Phys. Lett. , vol.312 , pp. 255-261
    • Maroulis, G.1
  • 51
    • 0030582276 scopus 로고    scopus 로고
    • Electric properties of carbon tetrafluoride
    • Maroulis G. Electric properties of carbon tetrafluoride. Chem. Phys. Lett. 1996, 259:654-660.
    • (1996) Chem. Phys. Lett. , vol.259 , pp. 654-660
    • Maroulis, G.1
  • 53
    • 0000818924 scopus 로고    scopus 로고
    • 4 cluster how satisfactory is the agreement between theory and experiment for the static dipole polarizability?
    • 4 cluster how satisfactory is the agreement between theory and experiment for the static dipole polarizability?. J. Phys. Chem. A 1999, 103:4590-4593.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 4590-4593
    • Maroulis, G.1    Xenides, D.2
  • 55
    • 33244469254 scopus 로고    scopus 로고
    • Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and density functional theory calculations
    • Karamanis P., Maroulis G., Pouchan C. Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and density functional theory calculations. J. Chem. Phys. 2006, 124:071101.
    • (2006) J. Chem. Phys. , vol.124 , pp. 071101
    • Karamanis, P.1    Maroulis, G.2    Pouchan, C.3
  • 56
    • 34247363253 scopus 로고    scopus 로고
    • The hyperpolarizability of GaAs dimer is not negative
    • Maroulis G., Karamanis P., Pouchan C. The hyperpolarizability of GaAs dimer is not negative. J. Chem. Phys. 2007, 126:154316.
    • (2007) J. Chem. Phys. , vol.126 , pp. 154316
    • Maroulis, G.1    Karamanis, P.2    Pouchan, C.3
  • 57
    • 40749110714 scopus 로고    scopus 로고
    • Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density functional theory calculations
    • Karamanis P., Pouchan C., Maroulis G. Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density functional theory calculations. Phys. Rev. A 2008, 77:013201.
    • (2008) Phys. Rev. A , vol.77 , pp. 013201
    • Karamanis, P.1    Pouchan, C.2    Maroulis, G.3
  • 59
    • 84859427164 scopus 로고    scopus 로고
    • GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT
    • M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
    • (2004)
    • Frisch, M.J.1    Trucks, G.W.2    Schlegel, H.B.3
  • 60
    • 2942696466 scopus 로고    scopus 로고
    • Electric dipole polarizabilities of copper clusters
    • Knickelbein M.B. Electric dipole polarizabilities of copper clusters. J. Chem. Phys. 2004, 120:10450-10454.
    • (2004) J. Chem. Phys. , vol.120 , pp. 10450-10454
    • Knickelbein, M.B.1
  • 61
    • 18844365638 scopus 로고    scopus 로고
    • First-principles investigations of the polarizability of small-sized and intermediate-sized copper clusters
    • Yang M., Jackson K.A. First-principles investigations of the polarizability of small-sized and intermediate-sized copper clusters. J. Chem. Phys. 2005, 122:184317.
    • (2005) J. Chem. Phys. , vol.122 , pp. 184317
    • Yang, M.1    Jackson, K.A.2


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