(Hyper)polarizability of carbon diselenide

Maroulis, George

doi:10.1080/00268970802089509

Cited by 7 publications

(4 citation statements)

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“…Although the construction of purpose-oriented basis sets for polarizability calculations has been the object of several investigations [51][52][53][54][55], there are no reliable criteria for the choice of basis sets in theoretical predictions of electric hyperpolarizabilities. Previous experience shows that for atoms [56][57][58][59], diatomics [60][61][62], triatomics [63][64][65], and small polyatomics [66][67][68][69], it is possible to design basis sets by systematically augmenting reliable substrates of GTFs. Different strategies must be adopted in the case of clusters [70] or sequences of clusters [71][72][73][74].…”

Section: Computational Strategymentioning

confidence: 99%

Bond length dependence of the polarizability and hyperpolarizability of boron hydride

Maroulis

2010

Int J of Quantum Chemistry

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ABSTRACT:We have calculated the dipole properties of boron hydride relying on finite-field Møller-Plesset perturbation theory and coupled cluster calculations. Our best values for the properties at the equilibrium bond length R e ¼ 2.32889831 a 0 have been obtained at the CCSD(T) level of theory with a very large uncontracted basis set (19s14p9d3f/11s9p3d1f) h . The bond-length dependence of all properties has been determined with a large (19s14p9d1f/11s9p1d) basis set at all levels of theory. At the CCSD(T) level the dipole moment and polarizability around the equilibrium R e is very well represented by the expansionsThe derivative of the mean first hyperpolarizability at the CCSD(T)/(19s14p9d1f/ 11s9p1d) level of theory is estimated as

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Section: Computational Strategymentioning

confidence: 99%

Bond length dependence of the polarizability and hyperpolarizability of boron hydride

Maroulis

2010

Int J of Quantum Chemistry

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“…In practice, this means the construction of purpose‐oriented basis sets. The preparation of such basis sets is straightforward for atoms60, 61, diatomic62, 63 and triatomic37, 40, 64 molecules, and small clusters65–67 or polyatomics36, 68, 69. A different strategy is usually adopted for systematic sequences of molecules, as clusters of A n or ( AB ) n type, where one relies on basis sets optimized on the A or AB subunits70–73.…”

Section: Computational Strategymentioning

confidence: 99%

An ab initio study of CX₃‐substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene

Karamanis

Maroulis

2010

J of Physical Organic Chem

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We report a systematic ab initio and density functional theory (DFT) study of the electric properties of the X3CC≡CC≡CH (X = H, F, Cl, Br, and I) sequence of substituted diacetylenes. We rely on finite‐field Møller–Plesset perturbation theory and coupled‐cluster calculations with large, flexible basis sets. Our best values at the second‐order Møller–Plesset perturbation theory level for the mean dipole polarizability and second hyperpolarizability are $\overline {{\alpha} } $/e2aE = 64.46 (CH3), 65.59 (CF3), 110.11 (CCl3), 138.90 (CBr3), 184.98 (CI3) and $\overline {{\gamma} } $/e4aE = 21020 (CH3), 13469 (CF3), 32708 (CCl3), 57599 (CBr3), and 105251 (CI3). For comparison, the analogous MP2 values for diacetylene [P.Karamanis and G.Maroulis, Chem. Phys. Lett. 2003, 376, 403.] are $\overline {{\alpha} } $/e2aE = 49.17, and $\overline {{\gamma} } $/e4aE = 16227. For the mean first hyperpolarizability we report $\overline {{\beta} } $/e3aE = −205.8 (CH3), −55.7 (CF3), 120.8 (CCl3), 443.8 (CBr3), and 725.4 (CI3). Copyright © 2010 John Wiley & Sons, Ltd.

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“…Although the construction of purpose‐oriented basis sets for polarizability calculations has been the object of several investigations51–55, there are no reliable criteria for the choice of basis sets in theoretical predictions of electric hyperpolarizabilities. Previous experience shows that for atoms56–59, diatomics60–62, triatomics63–65, and small polyatomics66–69, it is possible to design basis sets by systematically augmenting reliable substrates of GTFs. Different strategies must be adopted in the case of clusters70 or sequences of clusters71–74.…”

Section: Computational Strategymentioning

confidence: 99%

The impact of health insurance status on stage at diagnosis of oropharyngeal cancer

Chen

Schrag

Halpern

et al. 2007

Cancer

109

126

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BACKGROUND.Although patients who have early‐stage oropharyngeal cancer can be treated with little impairment of function, the treatment of advanced disease can result in decreased quality of life and mortality. Patients without insurance and with other barriers to access to care may delay seeking medical attention for early symptoms, resulting in more advanced disease at presentation. In this study, the authors examined whether patients who had no insurance or who were covered by Medicaid insurance were more likely to present with advanced oropharyngeal cancer.METHODS.In this retrospective cohort study from the National Cancer Database from 1996 to 2003, patients with known insurance status who were diagnosed with invasive oropharyngeal cancer at Commission on Cancer facilities (n = 40,487) were included. Adjusted and unadjusted logistic regression models were used to analyze the likelihood of presenting with more advanced stage disease.RESULTS.After controlling for other sociodemographic characteristics, patients with advanced oropharyngeal cancer at diagnosis were more likely to be uninsured (odds ratio [OR], 1.37; 95% confidence interval [95% CI], 1.21–1.25) or covered by Medicaid (OR, 1.31; 95% CI, 1.19–1.46) compared with patients who had private insurance. Similarly, patients were most likely to present with the largest tumors (T4 disease) if they were uninsured (OR, 2.82; 95% CI, 2.46–3.23) or covered by Medicaid (OR, 2.95; 95% CI, 2.63–3.31). They also were more likely to present with the greatest degree of lymph node involvement (N3) if they were uninsured (OR, 2.06; 95% CI, 1.76–2.40) or covered by Medicaid (OR, 1.66; 95% CI, 1.45–1.90).CONCLUSIONS.Individuals who lacked insurance or had Medicaid coverage were at the greatest risk for presenting with advanced oropharyngeal cancer. In the current study, the results for the Medicaid group may have been influenced by the postdiagnostic enrollment of uninsured patients. Insurance coverage appeared to be a highly modifiable predictor of cancer stage. The findings indicated that it is important to consider the impact of insurance coverage on disease stage at diagnosis and associated morbidity, mortality, and quality of life. Cancer 2007. © 2007 American Cancer Society.

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(Hyper)polarizability of carbon diselenide

Cited by 7 publications

References 20 publications

Bond length dependence of the polarizability and hyperpolarizability of boron hydride

Bond length dependence of the polarizability and hyperpolarizability of boron hydride

An ab initio study of CX₃‐substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene

The impact of health insurance status on stage at diagnosis of oropharyngeal cancer

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(Hyper)polarizability of carbon diselenide

Cited by 7 publications

References 20 publications

Bond length dependence of the polarizability and hyperpolarizability of boron hydride

Bond length dependence of the polarizability and hyperpolarizability of boron hydride

An ab initio study of CX3‐substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene

The impact of health insurance status on stage at diagnosis of oropharyngeal cancer

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An ab initio study of CX₃‐substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene