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- Igor N. Kozin, Jonathan Tennyson, Mark M. Law
- Computer Physics Communications
- 2005

Two methods of evaluating matrix elements of a function in a polynomial basis are considered: the expansion method, where the function is expanded in the basis and the integrals are evaluatedâ€¦ (More)

- Igor N. Kozin, Mark M. Law, Jonathan Tennyson, Jeremy M. Hutson
- Computer Physics Communications
- 2004

A general computational method for the accurate calculation of rotationally and vibrationally excited states of tetraatomic molecules is developed. The resulting program is particularly appropriateâ€¦ (More)

- Steven A Manson, Mark M. Law
- Physical chemistry chemical physics : PCCP
- 2006

New internal coordinate gradients, s-vectors, are derived using geometric algebra. The internal coordinates are based on a completely general description of the molecular geometry in terms ofâ€¦ (More)

- Lukasz M Serafin, Mark M. Law, Tanja van Mourik
- Journal of chemical theory and computation
- 2013

The substituted disilyne molecules, Si2Li2 and Si2HX, where X = Li, F, and Cl, have been investigated using the high-level CCSD(T) and CCSD(T)-F12 ab initio methods. The calculations have found orâ€¦ (More)

- Mark M. Law, Carlo U Perotto
- The Journal of chemical physics
- 2013

Full-dimensional variational calculations are reported for the isomerising disilyne molecule, Si2H2. Large-scale calculations using coordinates based on orthogonal satellite vectors permitted theâ€¦ (More)

- Donald C McKean, Norman C Craig, Mark M. Law
- The journal of physical chemistry. A
- 2008

Anharmonic and related constants have been calculated for CH2Cl2, CD2Cl2, and CHDCl2 by using the program Gaussian03 and B3LYP and MP2 models. Bases used were 6-311++G** and cc-pVTZ. The size of gridâ€¦ (More)

- Mark M. Law, Jonathan T Fraser-Smith, Carlo U Perotto
- Physical chemistry chemical physics : PCCP
- 2012

A (semi-)global, analytical potential energy surface is reported for the ground electronic state of the isomerising disilyne molecule, Si2H2. The surface reproduces well ab initio energies calculatedâ€¦ (More)

- Mark M. Law
- Canadian Medical Association journal
- 1985

- Donald C McKean, Mark M. Law, +5 authors Norman C Craig
- The journal of physical chemistry. A
- 2010

Infrared (IR) spectra in the gas phase are reported for CF(2)=CHD and CF(2)=CD(2) in the region 350-4000 cm(-1). Ab initio calculations of an harmonic force-field and anharmonicity constants haveâ€¦ (More)

- Donald C McKean, Norman C Craig, Mark M. Law
- The journal of physical chemistry. A
- 2008

Potential functions and harmonic (omega(i)) and anharmonic (nu(i)) fundamental frequencies have been calculated for 1,1-difluorocyclopropane (DFCP) and its d4 and d2 isotopomers using the programâ€¦ (More)