메뉴 건너뛰기




Volumn 8, Issue 2, 1996, Pages 428-432

Solvent effects in molecular hyperpolarizability calculations

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001607692     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm950362j     Document Type: Article
Times cited : (49)

References (39)
  • 26
    • 85033819574 scopus 로고    scopus 로고
    • The "Precise" keyword increases the requirement for convergence within the geometry optimization by a factor of 100
    • The "Precise" keyword increases the requirement for convergence within the geometry optimization by a factor of 100.
  • 30
    • 85033805305 scopus 로고    scopus 로고
    • AH calculations were performed on a CAChe Worksystem (CAChe Scientific, Beaverton, OR) running version 3.7
    • AH calculations were performed on a CAChe Worksystem (CAChe Scientific, Beaverton, OR) running version 3.7.
  • 33
    • 85033805314 scopus 로고    scopus 로고
    • μτ the magnitude of β along the direction of the permanent dipole moment
    • μτ the magnitude of β along the direction of the permanent dipole moment.
  • 34
    • 85033818950 scopus 로고    scopus 로고
    • The values of α calculated for compounds I-V were found to be independent of the computational technique, while those for β varied by as much as 1.9% but had an average difference of only 1.2%
    • The values of α calculated for compounds I-V were found to be independent of the computational technique, while those for β varied by as much as 1.9% but had an average difference of only 1.2%.
  • 35
    • 85033810945 scopus 로고    scopus 로고
    • A full list of the optimized bond lengths and bond angles, both in vacuo and in simulated DMSO, is available as supporting information
    • A full list of the optimized bond lengths and bond angles, both in vacuo and in simulated DMSO, is available as supporting information.
  • 39
    • 85033818385 scopus 로고    scopus 로고
    • Due to the hygroscopic nature of DMSO the value of ∈, measured at 25°C, depends on the concentration of contaminating water. The value of ∈ = 45 was obtained from ref 32, while ref 10 reports a value of 46.5
    • Due to the hygroscopic nature of DMSO the value of ∈, measured at 25°C, depends on the concentration of contaminating water. The value of ∈ = 45 was obtained from ref 32, while ref 10 reports a value of 46.5.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.