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Theoretical studies of second hyperpolarizability by path integral method: Effects of external magnetic field
Author(s) -
Nagao Hidemi,
Ohta Koji,
Nakano Masayoshi,
Yamaguchi Kizashi
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)65:5<697::aid-qua36>3.0.co;2-x
Subject(s) - hyperpolarizability , polarizability , path integral formulation , monte carlo method , parametrization (atmospheric modeling) , statistical physics , partition function (quantum field theory) , chemistry , computational chemistry , physics , quantum mechanics , molecule , mathematics , quantum , radiative transfer , statistics
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