Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo

The low reactivity in alkanes can be attributed to the non-polar nature of C–C and C–H σ bonds. Alkanes, therefore, were  initially termed as “paraffins,” derived from the Latin words: parum, meaning “too little,” and affinis, meaning “affinity.”
Alkanes undergo combustion in the presence of excess oxygen and high-temperature conditions to give carbon dioxide and water. A combustion reaction is the energy source in natural gas, liquified...

Combustion, commonly known as burning, is a reaction in which a substance reacts with an oxidizing agent, which in most cases is molecular oxygen, to liberate energy in the form of heat, light, or sound. The heat of combustion is also known as the enthalpy of combustion. The energy released when one mole of a substance undergoes complete combustion at constant pressure is called molar heat of combustion. Combustion reactions are exothermic; that is, they release energy, and their ΔH sign...

Enthalpy changes are typically tabulated for reactions in which both the reactants and products are at the same conditions. A standard state is a commonly accepted set of conditions used as a reference point for the determination of properties under other different conditions. For chemists, the IUPAC standard state refers to materials under a pressure of 1 bar and solutions at 1 M and does not specify a temperature. Many thermochemical tables list values with a standard state of 1 atm. Because...

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...

Hess’s law can be used to determine the enthalpy change of any reaction if the corresponding enthalpies of formation of the reactants and products are available. The main reaction may be divided into stepwise reactions : (i) decompositions of the reactants into their component elements, for which the enthalpy changes are proportional to the negative of the enthalpies of formation of the reactants, −ΔHf°(reactants), followed by (ii) re-combinations of the elements (obtained in step 1) to...

There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.