메뉴 건너뛰기




Volumn 131, Issue 13, 2009, Pages

Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CORRELATED GAUSSIAN BASIS; CORRELATION EFFECT; ELECTROSTATIC FIELD; HARTREE-FOCK LEVELS; HYDROGEN CYANIDE; LITHIUM HYDRIDES; MOLECULAR COMPLEXES; QUANTUM MONTE CARLO METHODS; QUANTUM MONTE CARLO STUDIES; RELIABLE ESTIMATES; THEORETICAL VALUES; VARIATIONAL CALCULATION;

EID: 70350454919     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3239502     Document Type: Article
Times cited : (67)

References (37)
  • 1
    • 0000598683 scopus 로고
    • 0370-1328, 10.1088/0370-1328/91/2/303
    • O. H. Crawford, Proc. Phys. Soc. London 0370-1328 91, 279 (1967). 10.1088/0370-1328/91/2/303
    • (1967) Proc. Phys. Soc. London , vol.91 , pp. 279
    • Crawford, O.H.1
  • 2
    • 0035123994 scopus 로고    scopus 로고
    • Adiabatic positron affinity of LiH
    • DOI 10.1063/1.1336544
    • K. Strasburger, J. Chem. Phys. 0021-9606 114, 615 (2001). 10.1063/1.1336544 (Pubitemid 32138496)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.2 , pp. 615-616
    • Strasburger, K.1
  • 3
    • 1942457698 scopus 로고    scopus 로고
    • 0021-9606, 10.1063/1.1651056
    • S. Bubin and L. Adamowicz, J. Chem. Phys. 0021-9606 120, 6051 (2004). 10.1063/1.1651056
    • (2004) J. Chem. Phys. , vol.120 , pp. 6051
    • Bubin, S.1    Adamowicz, L.2
  • 4
    • 33646431987 scopus 로고    scopus 로고
    • 1050-2947, 10.1103/PhysRevA.73.054502
    • J. Mitroy, Phys. Rev. A 1050-2947 73, 054502 (2006). 10.1103/PhysRevA.73. 054502
    • (2006) Phys. Rev. A , vol.73 , pp. 054502
    • Mitroy, J.1
  • 6
    • 0001617079 scopus 로고    scopus 로고
    • Positron chemistry by quantum Monte Carlo. II. Ground-state of positron-polar molecule complexes
    • DOI 10.1063/1.476745, PII S0021960698019291
    • D. Bressanini, M. Mella, and G. Morosi, J. Chem. Phys. 0021-9606 109, 1716 (1998). 10.1063/1.476745 (Pubitemid 128678040)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.5 , pp. 1716-1720
    • Bressanini, D.1    Mella, M.2    Morosi, G.3
  • 7
    • 0001638551 scopus 로고    scopus 로고
    • Diffusion quantum Monte Carlo calculation of the binding energy and annihilation rate of positronium hydride, PsH
    • DOI 10.1063/1.477604, PII S0021960698301452
    • N. Jiang and D. M. Schrader, J. Chem. Phys. 0021-9606 109, 9430 (1998). 10.1063/1.477604 (Pubitemid 128672526)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.21 , pp. 9430-9433
    • Jiang, N.1    Schrader, D.M.2
  • 9
    • 0035933491 scopus 로고    scopus 로고
    • Stability and production of positron-diatomic molecule complexes
    • DOI 10.1063/1.1381009
    • M. Mella, D. Bressanini, and G. Morosi, J. Chem. Phys. 0021-9606 114, 10579 (2001). 10.1063/1.1381009 (Pubitemid 32611150)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.24 , pp. 10579-10582
    • Mella, M.1    Bressanini, D.2    Morosi, G.3
  • 12
    • 4344611973 scopus 로고    scopus 로고
    • 1040-0400, 10.1023/B:STUC.0000037897.77760.65
    • K. Strasburger, Struct. Chem. 1040-0400 15, 415 (2004). 10.1023/B:STUC.0000037897.77760.65
    • (2004) Struct. Chem. , vol.15 , pp. 415
    • Strasburger, K.1
  • 13
    • 33745621045 scopus 로고    scopus 로고
    • Configuration interaction study of the positronic hydrogen cyanide molecule
    • DOI 10.1080/00268970600655477, PII J874221583311
    • H. Chojnacki and K. Strasburger, Mol. Phys. 0026-8976 104, 2273 (2006). 10.1080/00268970600655477 (Pubitemid 43982603)
    • (2006) Molecular Physics , vol.104 , Issue.13-14 , pp. 2273-2276
    • Chojnacki, H.1    Strasburger, K.2
  • 14
    • 36749119925 scopus 로고
    • 0021-9606, 10.1063/1.442213
    • A. J. Patrick and P. E. Cade, J. Chem. Phys. 0021-9606 75, 1893 (1981). 10.1063/1.442213
    • (1981) J. Chem. Phys. , vol.75 , pp. 1893
    • Patrick, A.J.1    Cade, P.E.2
  • 16
    • 0002636211 scopus 로고
    • 0009-2614, 10.1016/0009-2614(95)00954-3
    • S. L. Saito, Chem. Phys. Lett. 0009-2614 245, 54 (1995). 10.1016/0009-2614(95)00954-3
    • (1995) Chem. Phys. Lett. , vol.245 , pp. 54
    • Saito, S.L.1
  • 17
    • 0030602558 scopus 로고    scopus 로고
    • 0009-2614, 10.1016/0009-2614(96)00222-9
    • K. Strasburger, Chem. Phys. Lett. 0009-2614 253, 49 (1996). 10.1016/0009-2614(96)00222-9
    • (1996) Chem. Phys. Lett. , vol.253 , pp. 49
    • Strasburger, K.1
  • 19
    • 0035930981 scopus 로고    scopus 로고
    • Simultaneous optimization of Gaussian type function exponents for electron and positron with full-CI wavefunction - Application to ground and excited states of positronic compounds with multi-component molecular orbital approach
    • DOI 10.1016/S0009-2614(01)01286-6, PII S0009261401012866
    • M. Tachikawa, Chem. Phys. Lett. 0009-2614 350, 269 (2001). 10.1016/S0009-2614(01)01286-6 (Pubitemid 33628648)
    • (2001) Chemical Physics Letters , vol.350 , Issue.3-4 , pp. 269-276
    • Tachikawa, M.1
  • 20
    • 0036146393 scopus 로고    scopus 로고
    • 1050-2947, 10.1103/PhysRevA.65.012505
    • M. W. J. Bromley and J. Mitroy, Phys. Rev. A 1050-2947 65, 012505 (2001). 10.1103/PhysRevA.65.012505
    • (2001) Phys. Rev. A , vol.65 , pp. 012505
    • Bromley, M.W.J.1    Mitroy, J.2
  • 25
    • 70350478061 scopus 로고    scopus 로고
    • 0 =1).
    • 0 =1).
  • 26
    • 84980086883 scopus 로고
    • 0010-3640, 10.1002/cpa.3160100201
    • T. Kato, Commun. Pure Appl. Math. 0010-3640 10, 151 (1957). 10.1002/cpa.3160100201
    • (1957) Commun. Pure Appl. Math. , vol.10 , pp. 151
    • Kato, T.1
  • 27
    • 20544469611 scopus 로고    scopus 로고
    • Scheme for adding electron-nucleus cusps to Gaussian orbitals
    • DOI 10.1063/1.1940588, 224322
    • A. Ma, M. D. Towler, N. D. Drummond, and R. J. Needs, J. Chem. Phys. 0021-9606 122, 224322 (2005). 10.1063/1.1940588 (Pubitemid 40844889)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.22 , pp. 1-7
    • Ma, A.1    Towler, M.D.2    Drummond, N.D.3    Needs, R.J.4
  • 31
  • 36
    • 77957196461 scopus 로고
    • 0047-2689, ();, J. Mol. Spectrosc. 0022-2852 144, 257 (1990). 10.1016/0022-2852(90)90213-A
    • W. C. Stwalley and W. T. Zemke, J. Phys. Chem. Ref. Data 0047-2689 22, 87 (1993); A. G. Maki, W. B. Olsen, and G. Thompson, J. Mol. Spectrosc. 0022-2852 144, 257 (1990). 10.1016/0022-2852(90)90213-A
    • (1993) J. Phys. Chem. Ref. Data , vol.22 , pp. 87
    • Stwalley, W.C.1    Zemke, W.T.2    Maki, A.G.3    Olsen, W.B.4    Thompson, G.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.