Predicting solid-state heats of formation of newly synthesized polynitrogen materials by using quantum mechanical calculations

Journal of Physical Chemistry A

Volumn 112, Issue 46, 2008, Pages 11914-11920

  Abou Rachid, H ^a   Song, Y ^b   Hu, A ^c   Dudiy, S ^c   Zybin, S V ^d   Goddard, W A ^d  

^a DEFENCE RESEARCH AND DEVELOPMENT CANADA   (Canada)

^b Q Science Inc   (Canada)

^c INSTITUTE FOR RESEARCH IN IMMUNOLOGY AND CANCER   (Canada)

^d CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIC PROPERTIES; ENERGETIC MATERIALS; ENERGY CONTENTS; EXPERIMENTAL DATUMS; GAS PHASE; HEATS OF FORMATIONS; HETEROCYCLES; HIGHNITROGEN COMPOUNDS; IR SPECTRUM; ISODESMIC REACTIONS; POLYNITROGEN; QUANTUM MECHANICALS; STANDARD ENTHALPIES; TETRAZINE; TRI CYCLES;

AMINES; CLARIFICATION; DENSITY FUNCTIONAL THEORY; MATERIALS PROPERTIES; MECHANICAL PROPERTIES; MOLECULES; NITROGEN COMPOUNDS;

FORECASTING;

POLYMER; SINGLE HETEROCYCLIC RINGS;

ABSORPTION; ARTICLE; CHEMISTRY; HEAT; INFRARED SPECTROPHOTOMETRY; QUANTUM THEORY; SYNTHESIS; VIBRATION;

ABSORPTION; HETEROCYCLIC COMPOUNDS, 1-RING; HOT TEMPERATURE; POLYMERS; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; VIBRATION;

EID: 57149140282     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8026644     Document Type: Article

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