Program to generate geometries/configurations to compute X-H stretching potentials in the case of X-H stretching oscillators for free and interacting molecular species relevant to atmospheric chemistry and climate science. Geometries are generated such as to mimick as closely as possible the realistic X-H motion within the local mode approximation, keeping the center-of-mass fixed.

Training Material: README.md

Program for solving the time-independent Schrödinger equation for certain values of energy by finding the eigenvalues of energy.

Training Material: README.md

In order to solve the bound states of the Morse oscillator well, a 100 point basis ranging from [-3,32] is used. First, the Hamiltonian matrix in the DVR basis is constucted and then it is diagonalized to determine the eigenvalues and eigenvectors. This code is written in C language and it is based on the code written in Mathematica (Bittner, Eric R. Quantum dynamics: applications in biological and materials systems. CRC Press, 2009.)

Training Material: README.md

Program to compute the partial autocorrelation function pACF of the time-derivative of the X-H bond length in order to further calculate the partial vibrational density of states corresponding to the local X-H stretching mode, i.e. the contribution of this motion to the overall vibrational density of states - vDOS.

Training Material: README.md

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