De elopmen o po en ial ene gy su aces o H2O + Ng an
de Waals complexes
O oniel DENIS ALPIZAR!
Depa amen o de Física, Facul ad de Ciencias!
Uni e sidad de Chile
Wa e in he Uni e se, Olé on island, 1-3 oc obe 2025
Acknowledgemen
Funding
Thie y S oecklin!
(Uni e si é de Bo deaux)
Lisan Cab e a-Gonzalez
(Uni e sidad de Chile) !
Rica do Ga cía-Vázquez
(Uni e si é de Bo deaux)
Ignacio A aya
(Uni e sidad de Chile)
On he Impo ance o H₂O Collisional Da a
•Typical molecula clouds ha e low densi ies.!
•The analysis o he obse a ions wi h non-LTE models equi es
collisional a e coefficien s wi h He and H2. !
•Using noble gases as p oxies allows, o example, compa ison wi h
expe imen s.
Collision S udy Me hodology
is included in he nuclea Sch ödinge equa ion, and he close-
coupling me hod is employed.!
Ra e coefficien s a e compu ed by a e aging c oss sec ions o e a
Maxwell–Bol zmann dis ibu ion.
V(Q)
Q1
Q2
Q3
V
R1
A1
1
V1
R1
A1
2
V2
:
:
:
:
RL
AK
F-1
VN-1
RL
AK
F
VN
V(Q1,Q2,Q3)
1. Compu ing a g id
o ab ini io ene gies !
(a a ixed Q)!
CCSD(T), CCSD(T)-F12!
aug-cc-pVTZ, aug-cc-
pVQZ!
Molp o, Gaussian
2. De eloping an in e ac ion PES
Fi ing p ocedu e o
he PES:
3. Quan um Sca e ing Calcula ions
Rigid Ro o : H2O+Ne & HDO+Ne
H2O + Ne
A e aged geome ies o H2O and HDO in hei g ound ib a ional s a e
a e diffe en
H2O 1
HDO 2
OH
OH
OD
0.975 Å
104.41º
0.9727 Å
0.9684 Å
104.34º
∡HOH
∡HOD
1 Vali one al., JCP, 129, 134306, 2008!
2 Wiesen eld e al., PCCP, 13, 8230, 2011
O
H
H
Ne
HDO + Ne
O
H
H
Ne
Conside ing he p incipal ine ia axes
o HDO1
H2O + Ne
Rigid Ro o : H2O+Ne & HDO+Ne
!
1 Wiesen eld e al., PCCP, 13, 8230, 2011
Numbe o compu ed ab ini io
ene gies: !
‣H2O+Ne: 3458!
‣HDO+Ne: 6175
Ab ini io calcula ions o IPES
Me hod: CCSD(T)-F12!
Basis se : cc-pVTZ-F12, & cc-pVQZ-F12; ex apola ed a he CBS limi !
!
P og am: Molp o!
BSSE: co ec ed wi h coun e poise me hod!
O
H
H
Ne
Rigid Ro o : H2O+Ne & HDO+Ne
Rigid Ro o : H2O+Ne & HDO+Ne
Analy ical ep esen a ion
Ho & Rabi z, JCP, 1996, 104, 2584
H2O + Ne
Rigid Ro o : H2O+Ne & HDO+Ne
Analy ical ep esen a ion
Ho & Rabi z, JCP, 1996, 104, 2584
Odd m alues a e
now included.
HDO + Ne
Rigid Bende : H2O+He
Towa ds ull dimensionali y
2024
2022
- Bo h wo ks used he
Radau coo dina es
o H2O.
BD2 = ZD CD
Summa y
RB: J. Chem. Phys. 154, 144307, 2021!
FD: in p og ess
RR: J. Phys. Chem. A 127, 4838, 2023!
RR (HDO): Fa aday Discussions, 251, 205, 2024
RB: ChemPhysChem 25, e202300752, 2024
RB: MNRAS 514, 4426, 2022
Sha ing Collisional Da a h ough BASECOL
Special hanks o Ma ie-Lise Dube ne
Thank you
