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- W2037656893 abstract "Explicit expressions of polarizability and hyperpolarizability are formulated by a path integral method in terms of the generalized coherent states of the Thouless parametrization. A novel scheme is shown for calculating the molecular properties including total energy, and the Monte Carlo method using the metropolis algorithm is utilized for performing the actual calculations. As a simple example, the hydrogen molecule is examined to demonstrate performances of the present scheme. We discuss improvement of the accuracy of the (hyper)polarizabilities depending on the number of the division for the partition function and also the behaviors of the (hyper)polarizability for the external magnetic field. We compare the present results with those obtained by the conventional molecular orbital theory. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 697–707, 1997" @default.
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- W2037656893 date "1997-01-01" @default.
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- W2037656893 title "Theoretical studies of second hyperpolarizability by path integral method: Effects of external magnetic field" @default.
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- W2037656893 doi "https://doi.org/10.1002/(sici)1097-461x(1997)65:5<697::aid-qua36>3.0.co;2-x" @default.
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