Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
Non-bonded interatomic potential functions were altered to allow for the effects of vibration and anharmonicity by relating the mean displacement to the mean-square vibrational amplitude through the anharmonicity constant, K. Vibrational amplitudes were calculated in the harmonic approximation. The repulsive coefficient, B, of the potential was increased sufficiently to cause the minimum of the potential to shift by the amount of the displacement. The apparent lattice energy was then minimized in the usual manner. The method was checked against experiment by calculation of the lattice constants of noble gases at several temperatures, and of anthracene at two temperatures. The method differs from usual calculations of the Grüneisen type in that calculation of molecular-orientation change with temperature is possible. The anthracene molecular orientation was calculated at 95 and 290°K.

Subscribe to Acta Crystallographica Section A: Foundations and Advances

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. A
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds