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Volumn 100, Issue 11, 2000, Pages 4253-4264

Blue-shifting hydrogen bonds

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BENZENE; BINDING ENERGY; CARBON; CARRIER CONCENTRATION; DIMERS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; QUANTUM THEORY;

EID: 0034317323     PISSN: 00092665     EISSN: None     Source Type: Journal    
DOI: 10.1021/cr990050q     Document Type: Article
Times cited : (1718)

References (59)
  • 3
    • 0003673319 scopus 로고    scopus 로고
    • Oxford University Press: New York
    • Schemer, S. Hydrogen Bonding; Oxford University Press: New York, 1997.
    • (1997) Hydrogen Bonding
    • Schemer, S.1
  • 18
  • 19
    • 0000938012 scopus 로고    scopus 로고
    • Kock, U.; Popelier, P. L. A. J. Phys Chem. 1995, 99, 9747. Popelier, P. L. A. J. Phys. Chem. A 1998, 102, 1873.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 1873
    • Popelier, P.L.A.1
  • 32
    • 84990634406 scopus 로고
    • Two procedures are free of the BSSE. The perturbation method for calculation of intermolecular interactions is, by definition, free of the BSSE but is useless for practical calculations where subsystem geometry is to be optimized. The variational chemical Hamiltonian approach developed by Mayer (Mayer, I. Int. J. Quantum Chem. 1983, 23, 341) is very promising since it eliminates the nonphysical terms of the Hamiltonian that are due to the BSSE. Unfortunately, derivations of an implementation of the chemical Hamiltonian gradient formulae at various theoretical levels (beyond Hartree-Fock) are not yet available. Much hope was given also to local MP treatments (Braneld, K.; Dasgupta, S.; Goddard, W. A., III. J. Phys. Chem. B 1997, 101, 4851) which claimed to be also BSSE free. Unfortunately, practical calculations performed in our laboratory have shown very limited use of the local MP methods for the calculations of molecular complexes. Until now, the only practically applicable approach for eliminating the BSSE is the use of the standard counterpoise procedure.
    • (1983) Int. J. Quantum Chem. , vol.23 , pp. 341
    • Mayer, I.1
  • 33
    • 0001678824 scopus 로고    scopus 로고
    • Two procedures are free of the BSSE. The perturbation method for calculation of intermolecular interactions is, by definition, free of the BSSE but is useless for practical calculations where subsystem geometry is to be optimized. The variational chemical Hamiltonian approach developed by Mayer (Mayer, I. Int. J. Quantum Chem. 1983, 23, 341) is very promising since it eliminates the nonphysical terms of the Hamiltonian that are due to the BSSE. Unfortunately, derivations of an implementation of the chemical Hamiltonian gradient formulae at various theoretical levels (beyond Hartree-Fock) are not yet available. Much hope was given also to local MP treatments (Braneld, K.; Dasgupta, S.; Goddard, W. A., III. J. Phys. Chem. B 1997, 101, 4851) which claimed to be also BSSE free. Unfortunately, practical calculations performed in our laboratory have shown very limited use of the local MP methods for the calculations of molecular complexes. Until now, the only practically applicable approach for eliminating the BSSE is the use of the standard counterpoise procedure.
    • (1997) J. Phys. Chem. B , vol.101 , pp. 4851
    • Braneld, K.1    Dasgupta, S.2    Goddard W.A. III3
  • 41
    • 0000119245 scopus 로고
    • Satonaka, H.; Abe, K.; Hirota, M. Bull. Chem. Soc. Jpn. 1987, 60, 953; 1988, 61, 2031.
    • (1988) Bull. Chem. Soc. Jpn. , vol.61 , pp. 2031


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.