The oriented-gas model based on the additivity hypothesis is widely used in predicting the macroscopic nonlinear optical susceptibility of a molecular crystal from molecular (hyper)polarizability calculations. Here, we argue that the intermolecular hydrogen bond interactions will break the additivity relationship for the first hyperpolarizability of urea hydrogen-bonded clusters on the basis of our high-level ab initio studies. The calculations at the HF level without electron correlation correction result in the underestimation of the hydrogen bond effect on the first hyperpolarizabilities to about 15% in the urea case. On the other hand, both HF and MP2 results show the additivity of linear polarizability of urea clusters. We hope that th...
Theoretical estimation of nonlinear optical (NLO) properties is an important step in systematic sear...
Hyperpolarizability of conjugated molecules with relatively long pi-system (three and more double bo...
Ab initio and density functional theory (DFT) calculations on some model systems are presented to as...
The oriented-gas model based on the additivity hypothesis is widely used in predicting the macroscop...
The oriented-gas model based on the additivity hypothesis is widely used in predicting the macroscop...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
We consider linear hydrogen halide chains, (HX)n, X=F, Cl and Br, with varying chain length, n, to c...
Computational studies using density functional theory are carried out on linear chains of urea, N,N'...
<div><p>Interaction-induced electric dipole moment, polarisability and first hyperpolarisability are...
Theoretical estimation of nonlinear optical (NLO) properties is an important step in systematic sear...
Hyperpolarizability of conjugated molecules with relatively long pi-system (three and more double bo...
Ab initio and density functional theory (DFT) calculations on some model systems are presented to as...
The oriented-gas model based on the additivity hypothesis is widely used in predicting the macroscop...
The oriented-gas model based on the additivity hypothesis is widely used in predicting the macroscop...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
In this perspective article, we revise some of the empirical and semi-empirical strategies for predi...
We consider linear hydrogen halide chains, (HX)n, X=F, Cl and Br, with varying chain length, n, to c...
Computational studies using density functional theory are carried out on linear chains of urea, N,N'...
<div><p>Interaction-induced electric dipole moment, polarisability and first hyperpolarisability are...
Theoretical estimation of nonlinear optical (NLO) properties is an important step in systematic sear...
Hyperpolarizability of conjugated molecules with relatively long pi-system (three and more double bo...
Ab initio and density functional theory (DFT) calculations on some model systems are presented to as...