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Concerning the Structure of Hydrogen Molybdenum Bronze Phase III. A Combined Theoretical—Experimental Study.

✍ Scribed by Benoit Braida; Stefan Adams; Enric Canadell


Publisher
John Wiley and Sons
Year
2006
Weight
10 KB
Volume
37
Category
Article
ISSN
0931-7597

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The structures of aand b-HMX were fully optimized and the vibrational frequencies computed at the hybrid DFT B3LYP/6-31G(d, p) level of theory. The DCI mass spectrum of HMX using ammonia (NH 3 ) as a ™soft∫ ionising gas is reported. Field desorption mass spectrometry (FD) was used because of the hig