메뉴 건너뛰기




Volumn 110, Issue 3, 1999, Pages 1383-1388

The intermolecular potential of He-OCS

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001058776     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478013     Document Type: Article
Times cited : (92)

References (34)
  • 15
    • 85034554704 scopus 로고    scopus 로고
    • note
    • Benchmark calculations performed in our lab using bond functions show a factor of 5-10 savings in CPU time over using Dunning's augmented correlation consistent basis sets (aug-cc-pVnZ) without bond functions to achieve a similar level of result.
  • 17
  • 21
    • 36449008220 scopus 로고
    • R. C. Cohen and R. J. Saykally, J. Chem. Phys. 95, 7891 (1990); 98, 6007 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 6007
  • 22
    • 85034529147 scopus 로고    scopus 로고
    • note
    • A direct product basis set of 33 radial and 30 angular functions is used.
  • 23
    • 0003402307 scopus 로고
    • distributed by Collaborative Computational Project No. 6 of the Science and Engineering Research Council (UK)
    • J. M. Hutson, BOUND computer code, version 5 (1993), distributed by Collaborative Computational Project No. 6 of the Science and Engineering Research Council (UK).
    • (1993) BOUND Computer Code, Version 5
    • Hutson, J.M.1
  • 24
    • 85034529135 scopus 로고    scopus 로고
    • note
    • 4 extrapolation.
  • 30
    • 85034535952 scopus 로고    scopus 로고
    • note
    • The scaling is accomplished by multiplying the total potential energy output from the cubic spline interpolation routine by a factor of 1.1. This lowers the potential for all areas with negative potential energy while raising the potential for all areas with positive potential energy. One outcome of this method of scaling is that the force constants, which are the second derivatives of the potential with respect to each coordinate, are increased by the same factor used to scale the potential.
  • 31
    • 85034530980 scopus 로고    scopus 로고
    • note
    • Scaling the potential to be 20% deeper reduces the centrifugal distortion constants to well below the measured values.
  • 32
    • 85034560109 scopus 로고    scopus 로고
    • note
    • The fractional deviation in rotational constants between experimental values and computed values is reduced from 1.43% for the scaled potential to 0.28% for the scaled potential, with a 0.05 Å shift inward of the whole potential.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.