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Volumn 299, Issue 5606, 2003, Pages 539-542

High-accuracy ab initio rotation-vibration transitions for water

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; EARTH ATMOSPHERE; ELECTRODYNAMICS; VAPORS;

EID: 0346034540     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.1079558     Document Type: Article
Times cited : (282)

References (38)
  • 1
    • 0004240372 scopus 로고    scopus 로고
    • Oxford Univ. Press, Oxford, ed. 3
    • R. P. Wayne, Chemistry of Atmospheres (Oxford Univ. Press, Oxford, ed. 3, 2000), pp. 50-58.
    • (2000) Chemistry of Atmospheres , pp. 50-58
    • Wayne, R.P.1
  • 9
    • 0348112836 scopus 로고    scopus 로고
    • note
    • The internally contracted MRCI model was used with orbitals that were determined with a Multi-Configuration Self Consistent Field (MC-SCF) scheme and the reference configurations of Partridge and Schwenke (5).
  • 10
    • 1542303125 scopus 로고    scopus 로고
    • is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles
    • MOLPRO (version 2002.1) is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles.
    • MOLPRO (Version 2002.1)
  • 13
    • 0347482746 scopus 로고    scopus 로고
    • note
    • The n = 3 and n = 4 basis sets are conventionally denoted as "aug-cc-pVTZ" and "aug-cc-pVQZ," respectively.
  • 16
    • 0346221649 scopus 로고    scopus 로고
    • note
    • MC-SCF energies were extrapolated with an exponential form (15), whereas a polynomial with n = 3 was used for the CI energies (14).
  • 17
    • 0348112833 scopus 로고    scopus 로고
    • note
    • Full CI calculations were performed with a double zeta plus polarization basis set.
  • 18
    • 0346852228 scopus 로고    scopus 로고
    • note
    • Our tests included basis sets up to appropriately augmented 6Z, significantly larger than those of Partridge and Schwenke (5).
  • 28
    • 0346221648 scopus 로고    scopus 로고
    • note
    • The BODC surface was computed with the aug-cc-pVTZ basis set. This surface agrees well with the Complete Active Space SCF (CASSCF) surface (29) computed with the same basis at low energy but not as well for the high stretching states. It remains unclear if this model is converged.
  • 31
    • 0346221647 scopus 로고    scopus 로고
    • note
    • The functional form used to fit the valence MRCI PES followed that of Partridge and Schwenke (5), but adjustment of the parameters representing the behavior at dissociation proved crucial for obtaining a satisfactory fit. Other surfaces were fitted with functional forms given previously (22, 24, 26, 29).
  • 32
    • 0347482744 scopus 로고    scopus 로고
    • note
    • The most accurate empirical determinations of the equilibrium geometry of water rely on spectroscopically determined potentials (37). Our present ab initio geometry parameters agree, to within our quoted error bars, with the best of these (5).
  • 36
  • 37
    • 0346852226 scopus 로고    scopus 로고
    • private communication
    • K. Kutchitsu, private communication.
    • Kutchitsu, K.1
  • 38
    • 0348112830 scopus 로고    scopus 로고
    • note
    • These calculations used the a 512 processor Origin3000 machine "Green" run by the Computer Services for Academic Research (CSAR) at the University of Manchester; we thank the staff members at CSAR for their help. We also thank the U.K. Engineering and Physical Science Research Council, the U.K. Natural Environment Research Council, the Royal Society, the British Council, the INTAS foundation, the Scientific Research Fund of Hungary (grant OTKA T033074), and the Russian Fund for Fundamental Studies, who supported this project.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.