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A fourth-order many-body perturbation theory calculation of the first and second electric dipole hyperpolarizability of ammonia

✍ Scribed by George Maroulis

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
517 KB
Volume
195
Category
Article
ISSN
0009-2614

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✦ Synopsis

The electric dipole moment (p,), dipole polarizability (CQ) and first (Balk) and second (v,,& dipole hyperpolarizability of ammonia were obtained from finite-field self-consistent-field (SCF) and complete fourth-order many-body perturbation theory (MP4) calculations. With z as the C, axis, the following SDQ-MP4 results are reported: pLr= -0.6034 e u,,, at= 14.0 1 and Aa = 1.59 e* al EL', jk30.47 and A/3=8.87 e3 aa EC', y=3864 e4 at E,$. The triples (T4) contribution to the fourth-order correction for the above properties is estimated to be 0.0083 e a,,, 0.29 and 0. 25 e2 a,$ E;',4.42 and 5.43 e3 ai EC', 311 e4 ai Eh3, respectively.

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