title: Molecular dynamic simulations of OH-stretching overtone induced photodissociation of fluorosulfonic and chlorosulfonic acid

authors: Gupta, Priyanka

subjects: chemistry

abstract: We investigate the OH-stretching overtone dynamics of fluorosulfonic acid (FSO₃H) and chlorosulfonic acid (ClSO₃H) using classical trajectory simulations. The initial nuclear coordinates and momenta for the trajectories are sampled from anharmonic correlation-corrected vibrational self consistent field (CC-VSCF) wavefunctions. We consider both OH-stretching overtone states and combination states containing a mix of OH-stretching overtones and SOH-bending or OSOH-torsional modes. Our molecular dynamics simulations confirm that photodissociation of these sulfonic acids to form the corresponding hydrogen halides and sulfur trioxide (HF + SO₃ and HCl + SO₃), is possible via highly vibrationally excited states on a picosecond timescale. Hydrogen-hopping events are also observed in the trajectories whereby the hydrogen atom of the excited OH group is found to migrate to one of the adjacent S O groups. The transition states, activation energies and dissociation dynamics of FSO₃H and ClSO₃H are found to be similar to those of H₂SO₄. We suggest that these halogenated sulfonic acids should be suitable proxy molecules for an experimental investigation of the OH-stretching overtone induced photodissociation of H₂SO₄ thought to be important in Earths  atmosphere.

text: Molecular dynamic simulations of OH-stretching overtone induced photodissociation of fluorosulfonic and chlorosulfonic acid We investigate the OH-stretching overtone dynamics of fluorosulfonic acid (FSO₃H) and chlorosulfonic acid (ClSO₃H) using classical trajectory simulations. The initial nuclear coordinates and momenta for the trajectories are sampled from anharmonic correlation-corrected vibrational self consistent field (CC-VSCF) wavefunctions. We consider both OH-stretching overtone states and combination states containing a mix of OH-stretching overtones and SOH-bending or OSOH-torsional modes. Our molecular dynamics simulations confirm that photodissociation of these sulfonic acids to form the corresponding hydrogen halides and sulfur trioxide (HF + SO₃ and HCl + SO₃), is possible via highly vibrationally excited states on a picosecond timescale. Hydrogen-hopping events are also observed in the trajectories whereby the hydrogen atom of the excited OH group is found to migrate to one of the adjacent S O groups. The transition states, activation energies and dissociation dynamics of FSO₃H and ClSO₃H are found to be similar to those of H₂SO₄. We suggest that these halogenated sulfonic acids should be suitable proxy molecules for an experimental investigation of the OH-stretching overtone induced photodissociation of H₂SO₄ thought to be important in Earths  atmosphere.

year: 2010

title: Before the battery started: mining at Waiorongomai from late 1881 to late 1883

authors: Hart, Philip

abstract: Throughout 1882 and 1883 hopes remained high for developing a successful goldfield, with some encouraging ore being found and experts praising the reefs. Investors were interested in the field, which officials expected to succeed. Competition for ground continued, with some attempts to jump claims.
Tracks were required to access the mines and to take out parcels for testing, but construction of these was slow, and parts of the upper road were too steep for pack horses and required almost constant repairs. As some men shepherded their claims for speculative purposes, the warden required claims to be worked. Although neither officials not miners wanted ground locked up and not worked, intensive development was not possible until the tramway and a battery were constructed. 
Share trading continued, and by April 1883 17 companies had been formed, often before their claims were adequately prospected. As the battery was readied, more miners returned, with high expectations for the results of the first crushing.

text: Before the battery started: mining at Waiorongomai from late 1881 to late 1883 Throughout 1882 and 1883 hopes remained high for developing a successful goldfield, with some encouraging ore being found and experts praising the reefs. Investors were interested in the field, which officials expected to succeed. Competition for ground continued, with some attempts to jump claims.
Tracks were required to access the mines and to take out parcels for testing, but construction of these was slow, and parts of the upper road were too steep for pack horses and required almost constant repairs. As some men shepherded their claims for speculative purposes, the warden required claims to be worked. Although neither officials not miners wanted ground locked up and not worked, intensive development was not possible until the tramway and a battery were constructed. 
Share trading continued, and by April 1883 17 companies had been formed, often before their claims were adequately prospected. As the battery was readied, more miners returned, with high expectations for the results of the first crushing.

year: 2016

title: Eta Mokena, daughter of Mokena Hou, and her husband, Hare Renata

authors: Hart, Philip

abstract: The family backgrounds of both Eta Mokena and Hare Renata can be traced, but little is known about her life compared with that of her husband. From an early age he lived in various places in Hauraki, cultivating, running pigs, catching birds, fish, and eels, and selling some of these to Pakeha. Both owned interests in several blocks of land, and Eta, being childless, gifted some interests to her nephew and nieces. Hare Renata had to fight off other claimants for several blocks of land, not always successfully, and not always by giving truthful evidence. Despite selling some of their interests in land, they were never financially secure.
Renata held interests in three goldfields whereas Eta held only one, in a claim named after her family. They settled in several places, and only rarely lived at Te Aroha until their last years.

text: Eta Mokena, daughter of Mokena Hou, and her husband, Hare Renata The family backgrounds of both Eta Mokena and Hare Renata can be traced, but little is known about her life compared with that of her husband. From an early age he lived in various places in Hauraki, cultivating, running pigs, catching birds, fish, and eels, and selling some of these to Pakeha. Both owned interests in several blocks of land, and Eta, being childless, gifted some interests to her nephew and nieces. Hare Renata had to fight off other claimants for several blocks of land, not always successfully, and not always by giving truthful evidence. Despite selling some of their interests in land, they were never financially secure.
Renata held interests in three goldfields whereas Eta held only one, in a claim named after her family. They settled in several places, and only rarely lived at Te Aroha until their last years.

year: 2016