Alkali Metal Doping Effect on Static First Hyperpolarizabilities of PMI Chains
LingZhi Kang,1 Talgat Inerbaev, 1 Bernard Kirtman,2 and Feng Long Gu1,3,
1 Center for Computational Quantum Chemistry, SouthChinaNormalUniversity, Guangzhou, 510631 China
2Department of Chemistry and Biochemistry, University of CaliforniaSanta Barbara, California93106-9510, USA
3CREST, Japan Science and Technology Agency(JST), 4-1-8 Honchou, Kawaguchi, Saitama332-0012, Japan
Table 1S. The static polarizability and first hyperpolarizability (au) in different methods with 6-31G(d) basis set for Li-doped PMI chain (n=4) with Li atom on L1 doping site. Geometries are obtained UMP2/6-31G(d).
method / β0(α0) / βzzz(αzz)ROHF / 222a(106)b / 213c(172)d
UHF / 3612(89) / -5657(222)
ROMP2 / (103) / 932(207)
UMP2 / 14477(37) / 23953(13)
ROB3LYP / 299(36) / 663(220)
UB3LYP / 124(111) / 323(223)
ROQCISD / / / /
UQCISD / 1666(101) / 2914(201)
UQCISD(T) / (103) / 2508(205)
ROQCISD(T) / / / /
UCCSD / / / /
ROCCSD / (102) / 860(206)
ROMP2//UB3LYPe / (115) / 3040(244)
ROMP2//UB3LYP
(6-31+G*)e / (134) / 2726(274)
a Numbers are the β0values obtained from Equation as following:
b Numbers in parentheses are the α0values obtained from Equation as following:
c Numbers are βzzz values.
d Numbers areαzzvalues.
eROMP2//UB3LYP(6-31+G*) means the electrical properties are calculated at ROMP2 method with a geometry obtained at UB3LYP (6-31+G*) level.
Table 2S. The static polarizability and first hyperpolarizability (au) in ROMP2 level with different basis set for Li-doped PMI chain (n=4) with Li atom on L1 doping site.
Basis Set / α0 / βzzz(αzz)6-31G / 104a / 1300b(213)
6-31G* / 103 / 932(207)
6-31+G* / 120 / 550(231)
6-31G** / 104 / 940(208)
6-31++G** / 121 / 525(232)
aNumbers in parentheses are the α0values obtained from Equation as following:
b Obtained by finite-field of ROMP2 alpha.
Table 3S. Geometric parameters of Li(L1)@PMI4 compound optimized at UB3LYP/6-31+G(d), UMP2/6-31+G(d) and ROB3LYP /6-31+G(d) method.
UB3LYP / UMP2 / ROB3LYPa(3,5) / 1.344 / 1.312 / 1.343
a(5,6) / 1.348 / 1.345 / 1.346
a(3,15) / 1.993 / 2.006 / 1.991
a(6,15) / 1.903 / 1.951 / 1.904
a(5,7) / 1.099 / 1.104 / 1.099
b(3,5,6) / 115.7 / 117.3 / 115.8
b(2,3,15) / 152.7 / 154.2 / 152.6
Corresponding to